11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

C115H113N43O10 — CID 158239302

IUPAC11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
SMILESCCC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CN(C)CC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CNC(=O)C1=Nc2n[nH]c(=O)c3cccc(c23)N1.NC1=Nc2n[nH]c(=O)c3cccc(c23)N1.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CNCCCc1ccccc1)=N2.O=c1[nH]nc2c3c(cccc13)NC=N2
InChIInChI=1S/C19H19N5O.2C15H17N5O.C14H15N5O.C12H13N5O.C11H9N5O2.C11H10N4O.C9H7N5O.C9H6N4O/c25-19-14-9-4-10-15-17(14)18(23-24-19)22-16(21-15)12-20-11-5-8-13-6-2-1-3-7-13;2*21-15-10-5-4-6-11-13(10)14(18-19-15)17-12(16-11)9-20-7-2-1-3-8-20;20-14-9-4-3-5-10-12(9)13(17-18-14)16-11(15-10)8-19-6-1-2-7-19;1-17(2)6-9-13-8-5-3-4-7-10(8)11(14-9)15-16-12(7)18;1-12-11(18)9-13-6-4-2-3-5-7(6)8(14-9)15-16-10(5)17;1-2-8-12-7-5-3-4-6-9(7)10(13-8)14-15-11(6)16;10-9-11-5-3-1-2-4-6(5)7(12-9)13-14-8(4)15;14-9-5-2-1-3-6-7(5)8(12-13-9)11-4-10-6/h1-4,6-7,9-10,20H,5,8,11-12H2,(H,24,25)(H,21,22,23);2*4-6H,1-3,7-9H2,(H,19,21)(H,16,17,18);3-5H,1-2,6-8H2,(H,18,20)(H,15,16,17);3-5H,6H2,1-2H3,(H,16,18)(H,13,14,15);2-4H,1H3,(H,12,18)(H,16,17)(H,13,14,15);3-5H,2H2,1H3,(H,15,16)(H,12,13,14);1-3H,(H,14,15)(H3,10,11,12,13);1-4H,(H,13,14)(H,10,11,12)
InChIKeyGFIUHXGRDZFSSX-UHFFFAOYSA-N
MW2257.46 g/mol
LogP11.96
Rot. Bonds16

About 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (PubChem CID 158239302) has the molecular formula C115H113N43O10 and a molecular weight of 2257.46 g/mol. Its IUPAC name is 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one.

Molecular Properties

Compound Name11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
PubChem CID158239302
Molecular FormulaC115H113N43O10
Molecular Weight2257.46 g/mol
Exact Mass2255.97
IUPAC Name11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
SMILESCCC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CN(C)CC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CNC(=O)C1=Nc2n[nH]c(=O)c3cccc(c23)N1.NC1=Nc2n[nH]c(=O)c3cccc(c23)N1.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CNCCCc1ccccc1)=N2.O=c1[nH]nc2c3c(cccc13)NC=N2
InChIInChI=1S/C19H19N5O.2C15H17N5O.C14H15N5O.C12H13N5O.C11H9N5O2.C11H10N4O.C9H7N5O.C9H6N4O/c25-19-14-9-4-10-15-17(14)18(23-24-19)22-16(21-15)12-20-11-5-8-13-6-2-1-3-7-13;2*21-15-10-5-4-6-11-13(10)14(18-19-15)17-12(16-11)9-20-7-2-1-3-8-20;20-14-9-4-3-5-10-12(9)13(17-18-14)16-11(15-10)8-19-6-1-2-7-19;1-17(2)6-9-13-8-5-3-4-7-10(8)11(14-9)15-16-12(7)18;1-12-11(18)9-13-6-4-2-3-5-7(6)8(14-9)15-16-10(5)17;1-2-8-12-7-5-3-4-6-9(7)10(13-8)14-15-11(6)16;10-9-11-5-3-1-2-4-6(5)7(12-9)13-14-8(4)15;14-9-5-2-1-3-6-7(5)8(12-13-9)11-4-10-6/h1-4,6-7,9-10,20H,5,8,11-12H2,(H,24,25)(H,21,22,23);2*4-6H,1-3,7-9H2,(H,19,21)(H,16,17,18);3-5H,1-2,6-8H2,(H,18,20)(H,15,16,17);3-5H,6H2,1-2H3,(H,16,18)(H,13,14,15);2-4H,1H3,(H,12,18)(H,16,17)(H,13,14,15);3-5H,2H2,1H3,(H,15,16)(H,12,13,14);1-3H,(H,14,15)(H3,10,11,12,13);1-4H,(H,13,14)(H,10,11,12)
InChIKeyGFIUHXGRDZFSSX-UHFFFAOYSA-N
XLogP11.96
TPSA711.37 Ų
H-Bond Donors21
H-Bond Acceptors43
Rotatable Bonds16
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002257.46
LogP ≤ 511.96
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one with MolForge

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Related Compounds

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1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The IUPAC name of 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (CID 158239302) is 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one.
What is the SMILES notation for 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The canonical SMILES for 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one is CCC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CN(C)CC1=Nc2n[nH]c(=O)c3cccc(c23)N1.CNC(=O)C1=Nc2n[nH]c(=O)c3cccc(c23)N1.NC1=Nc2n[nH]c(=O)c3cccc(c23)N1.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CN1CCCCC1)=N2.O=c1[nH]nc2c3c(cccc13)NC(CNCCCc1ccccc1)=N2.O=c1[nH]nc2c3c(cccc13)NC=N2.
What is the InChIKey of 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
The InChIKey is GFIUHXGRDZFSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O.2C15H17N5O.C14H15N5O.C12H13N5O.C11H9N5O2.C11H10N4O.C9H7N5O.C9H6N4O/c25-19-14-9-4-10-15-17(14)18(23-24-19)22-16(21-15)12-20-11-5-8-13-6-2-1-3-7-13;2*21-15-10-5-4-6-11-13(10)14(18-19-15)17-12(16-11)9-20-7-2-1-3-8-20;20-14-9-4-3-5-10-12(9)13(17-18-14)16-11(15-10)8-19-6-1-2-7-19;1-17(2)6-9-13-8-5-3-4-7-10(8)11(14-9)15-16-12(7)18;1-12-11(18)9-13-6-4-2-3-5-7(6)8(14-9)15-16-10(5)17;1-2-8-12-7-5-3-4-6-9(7)10(13-8)14-15-11(6)16;10-9-11-5-3-1-2-4-6(5)7(12-9)13-14-8(4)15;14-9-5-2-1-3-6-7(5)8(12-13-9)11-4-10-6/h1-4,6-7,9-10,20H,5,8,11-12H2,(H,24,25)(H,21,22,23);2*4-6H,1-3,7-9H2,(H,19,21)(H,16,17,18);3-5H,1-2,6-8H2,(H,18,20)(H,15,16,17);3-5H,6H2,1-2H3,(H,16,18)(H,13,14,15);2-4H,1H3,(H,12,18)(H,16,17)(H,13,14,15);3-5H,2H2,1H3,(H,15,16)(H,12,13,14);1-3H,(H,14,15)(H3,10,11,12,13);1-4H,(H,13,14)(H,10,11,12).
What are the key properties of 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one?
11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one has a molecular weight of 2257.46 g/mol, XLogP of 11.96, 16 rotatable bonds, 21 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-[(dimethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;11-ethyl-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;N-methyl-4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaene-11-carboxamide;11-[(3-phenylpropylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;bis(11-(piperidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one);11-(pyrrolidin-1-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one;2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one is sourced from PubChem (CID 158239302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).