4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine

C41H39BrN10O — CID 159382636

IUPAC4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine
SMILESCC1(C)c2cn[nH]c2-c2[nH]c3ccc(Br)cc3c21.CC1(C)c2cn[nH]c2-c2[nH]c3ccc(C(=O)NCc4ccccn4)cc3c21.NCc1ccccn1
InChIInChI=1S/C21H19N5O.C14H12BrN3.C6H8N2/c1-21(2)15-11-24-26-18(15)19-17(21)14-9-12(6-7-16(14)25-19)20(27)23-10-13-5-3-4-8-22-13;1-14(2)9-6-16-18-12(9)13-11(14)8-5-7(15)3-4-10(8)17-13;7-5-6-3-1-2-4-8-6/h3-9,11,25H,10H2,1-2H3,(H,23,27)(H,24,26);3-6,17H,1-2H3,(H,16,18);1-4H,5,7H2
InChIKeyLLCLCEXJADDSFM-UHFFFAOYSA-N
MW767.74 g/mol
LogP8.02
Rot. Bonds4

About 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine

4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine (PubChem CID 159382636) has the molecular formula C41H39BrN10O and a molecular weight of 767.74 g/mol. Its IUPAC name is 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine.

Molecular Properties

Compound Name4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine
PubChem CID159382636
Molecular FormulaC41H39BrN10O
Molecular Weight767.74 g/mol
Exact Mass766.25
IUPAC Name4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine
SMILESCC1(C)c2cn[nH]c2-c2[nH]c3ccc(Br)cc3c21.CC1(C)c2cn[nH]c2-c2[nH]c3ccc(C(=O)NCc4ccccn4)cc3c21.NCc1ccccn1
InChIInChI=1S/C21H19N5O.C14H12BrN3.C6H8N2/c1-21(2)15-11-24-26-18(15)19-17(21)14-9-12(6-7-16(14)25-19)20(27)23-10-13-5-3-4-8-22-13;1-14(2)9-6-16-18-12(9)13-11(14)8-5-7(15)3-4-10(8)17-13;7-5-6-3-1-2-4-8-6/h3-9,11,25H,10H2,1-2H3,(H,23,27)(H,24,26);3-6,17H,1-2H3,(H,16,18);1-4H,5,7H2
InChIKeyLLCLCEXJADDSFM-UHFFFAOYSA-N
XLogP8.02
TPSA169.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.74
LogP ≤ 58.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine?
The IUPAC name of 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine (CID 159382636) is 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine.
What is the SMILES notation for 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine?
The canonical SMILES for 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine is CC1(C)c2cn[nH]c2-c2[nH]c3ccc(Br)cc3c21.CC1(C)c2cn[nH]c2-c2[nH]c3ccc(C(=O)NCc4ccccn4)cc3c21.NCc1ccccn1.
What is the InChIKey of 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine?
The InChIKey is LLCLCEXJADDSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O.C14H12BrN3.C6H8N2/c1-21(2)15-11-24-26-18(15)19-17(21)14-9-12(6-7-16(14)25-19)20(27)23-10-13-5-3-4-8-22-13;1-14(2)9-6-16-18-12(9)13-11(14)8-5-7(15)3-4-10(8)17-13;7-5-6-3-1-2-4-8-6/h3-9,11,25H,10H2,1-2H3,(H,23,27)(H,24,26);3-6,17H,1-2H3,(H,16,18);1-4H,5,7H2.
What are the key properties of 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine?
4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine has a molecular weight of 767.74 g/mol, XLogP of 8.02, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-15,15-dimethyl-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene;15,15-dimethyl-N-(pyridin-2-ylmethyl)-8,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaene-4-carboxamide;pyridin-2-ylmethanamine is sourced from PubChem (CID 159382636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).