5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol

C18H24ClN5O4 — CID 171107342

IUPAC5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol
SMILESCC(C)(O)O.CNC(=O)C1CCC(n2cnc3c4[nH]c(C)cc4c(Cl)nc32)O1
InChIInChI=1S/C15H16ClN5O2.C3H8O2/c1-7-5-8-11(19-7)12-14(20-13(8)16)21(6-18-12)10-4-3-9(23-10)15(22)17-2;1-3(2,4)5/h5-6,9-10,19H,3-4H2,1-2H3,(H,17,22);4-5H,1-2H3
InChIKeyVTSCASKLDXNGIG-UHFFFAOYSA-N
MW409.87 g/mol
LogP2.01
Rot. Bonds2

About 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol

5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol (PubChem CID 171107342) has the molecular formula C18H24ClN5O4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol.

Molecular Properties

Compound Name5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol
PubChem CID171107342
Molecular FormulaC18H24ClN5O4
Molecular Weight409.87 g/mol
Exact Mass409.15
IUPAC Name5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol
SMILESCC(C)(O)O.CNC(=O)C1CCC(n2cnc3c4[nH]c(C)cc4c(Cl)nc32)O1
InChIInChI=1S/C15H16ClN5O2.C3H8O2/c1-7-5-8-11(19-7)12-14(20-13(8)16)21(6-18-12)10-4-3-9(23-10)15(22)17-2;1-3(2,4)5/h5-6,9-10,19H,3-4H2,1-2H3,(H,17,22);4-5H,1-2H3
InChIKeyVTSCASKLDXNGIG-UHFFFAOYSA-N
XLogP2.01
TPSA125.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol?
The IUPAC name of 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol (CID 171107342) is 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol.
What is the SMILES notation for 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol?
The canonical SMILES for 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol is CC(C)(O)O.CNC(=O)C1CCC(n2cnc3c4[nH]c(C)cc4c(Cl)nc32)O1.
What is the InChIKey of 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol?
The InChIKey is VTSCASKLDXNGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2.C3H8O2/c1-7-5-8-11(19-7)12-14(20-13(8)16)21(6-18-12)10-4-3-9(23-10)15(22)17-2;1-3(2,4)5/h5-6,9-10,19H,3-4H2,1-2H3,(H,17,22);4-5H,1-2H3.
What are the key properties of 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol?
5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol has a molecular weight of 409.87 g/mol, XLogP of 2.01, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol is sourced from PubChem (CID 171107342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).