1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide

C56H53N13O3 — CID 161377716

IUPAC1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide
SMILESCC12CC(C)(C(=O)Nc3ncc(Cc4ccc(-c5ccncc5)cc4)[nH]3)C(c3ccccc31)n1cnnc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4(C)c5ccccc5C3n3cnnc34)[nH]2)cc1
InChIInChI=1S/C30H27N7O.C26H26N6O2/c1-29-17-30(2,25(37-18-33-36-26(29)37)23-5-3-4-6-24(23)29)27(38)35-28-32-16-22(34-28)15-19-7-9-20(10-8-19)21-11-13-31-14-12-21;1-25-14-26(2,21(32-15-28-31-22(25)32)19-6-4-5-7-20(19)25)23(33)30-24-27-13-17(29-24)12-16-8-10-18(34-3)11-9-16/h3-14,16,18,25H,15,17H2,1-2H3,(H2,32,34,35,38);4-11,13,15,21H,12,14H2,1-3H3,(H2,27,29,30,33)
InChIKeyVRHIZAIPKKGAAH-UHFFFAOYSA-N
MW956.13 g/mol
LogP8.77
Rot. Bonds10

About 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide

1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide (PubChem CID 161377716) has the molecular formula C56H53N13O3 and a molecular weight of 956.13 g/mol. Its IUPAC name is 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide.

Molecular Properties

Compound Name1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide
PubChem CID161377716
Molecular FormulaC56H53N13O3
Molecular Weight956.13 g/mol
Exact Mass955.44
IUPAC Name1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide
SMILESCC12CC(C)(C(=O)Nc3ncc(Cc4ccc(-c5ccncc5)cc4)[nH]3)C(c3ccccc31)n1cnnc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4(C)c5ccccc5C3n3cnnc34)[nH]2)cc1
InChIInChI=1S/C30H27N7O.C26H26N6O2/c1-29-17-30(2,25(37-18-33-36-26(29)37)23-5-3-4-6-24(23)29)27(38)35-28-32-16-22(34-28)15-19-7-9-20(10-8-19)21-11-13-31-14-12-21;1-25-14-26(2,21(32-15-28-31-22(25)32)19-6-4-5-7-20(19)25)23(33)30-24-27-13-17(29-24)12-16-8-10-18(34-3)11-9-16/h3-14,16,18,25H,15,17H2,1-2H3,(H2,32,34,35,38);4-11,13,15,21H,12,14H2,1-3H3,(H2,27,29,30,33)
InChIKeyVRHIZAIPKKGAAH-UHFFFAOYSA-N
XLogP8.77
TPSA199.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.13
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
The IUPAC name of 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide (CID 161377716) is 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide.
What is the SMILES notation for 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
The canonical SMILES for 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide is CC12CC(C)(C(=O)Nc3ncc(Cc4ccc(-c5ccncc5)cc4)[nH]3)C(c3ccccc31)n1cnnc12.COc1ccc(Cc2cnc(NC(=O)C3(C)CC4(C)c5ccccc5C3n3cnnc34)[nH]2)cc1.
What is the InChIKey of 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
The InChIKey is VRHIZAIPKKGAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O.C26H26N6O2/c1-29-17-30(2,25(37-18-33-36-26(29)37)23-5-3-4-6-24(23)29)27(38)35-28-32-16-22(34-28)15-19-7-9-20(10-8-19)21-11-13-31-14-12-21;1-25-14-26(2,21(32-15-28-31-22(25)32)19-6-4-5-7-20(19)25)23(33)30-24-27-13-17(29-24)12-16-8-10-18(34-3)11-9-16/h3-14,16,18,25H,15,17H2,1-2H3,(H2,32,34,35,38);4-11,13,15,21H,12,14H2,1-3H3,(H2,27,29,30,33).
What are the key properties of 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide?
1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide has a molecular weight of 956.13 g/mol, XLogP of 8.77, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-dimethyl-N-[5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-yl]-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide;N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-1,15-dimethyl-9,11,12-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,10,12-pentaene-15-carboxamide is sourced from PubChem (CID 161377716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).