1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide) — IUPAC name, SMILES, InChIKey & properties

Name: 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide)

1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide) (PubChem CID 158150347) has the molecular formula C145H121N21O10S4 and a molecular weight of 2445.97 g/mol. Its IUPAC name is 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide).

Molecular Properties

Compound Name	1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide)
PubChem CID	158150347
Molecular Formula	C145H121N21O10S4
Molecular Weight	2445.97 g/mol
Exact Mass	2443.85
IUPAC Name	1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide)
SMILES	COc1ccc(Cc2cnc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)[nH]2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1
InChI	InChI=1S/C29H25N5O2.4C29H24N4O2S/c1-28(26(35)34-27-32-15-19(33-27)14-18-9-11-20(36-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29;21-28(26(34)33-27-32-19(16-36-27)14-18-9-11-20(35-2)12-10-18)15-23-21-6-3-4-8-24(21)29(28,17-30)25-22(23)7-5-13-31-25;21-28(26(34)33-27-32-19(15-36-27)14-18-9-11-20(35-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29/h3-13,15,24H,14,16H2,1-2H3,(H2,32,33,34,35);23-13,16,23H,14-15H2,1-2H3,(H,32,33,34);23-13,15,24H,14,16H2,1-2H3,(H,32,33,34)
InChIKey	FVAJXDYTZLWWKB-UHFFFAOYSA-N
XLogP	26.47
TPSA	455.29 Å²
H-Bond Donors	6
H-Bond Acceptors	29
Rotatable Bonds	25
Heavy Atoms	180
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2445.97
LogP ≤ 5	26.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Analyze 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide)?

The IUPAC name of 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide) (CID 158150347) is 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide).

What is the SMILES notation for 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide)?

The canonical SMILES for 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide) is COc1ccc(Cc2cnc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)[nH]2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4(C#N)c5ccccc5C3c3cccnc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1.COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1.

What is the InChIKey of 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide)?

The InChIKey is FVAJXDYTZLWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2.4C29H24N4O2S/c1-28(26(35)34-27-32-15-19(33-27)14-18-9-11-20(36-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29;2*1-28(26(34)33-27-32-19(16-36-27)14-18-9-11-20(35-2)12-10-18)15-23-21-6-3-4-8-24(21)29(28,17-30)25-22(23)7-5-13-31-25;2*1-28(26(34)33-27-32-19(15-36-27)14-18-9-11-20(35-2)12-10-18)16-29(17-30)23-8-4-3-6-21(23)24(28)22-7-5-13-31-25(22)29/h3-13,15,24H,14,16H2,1-2H3,(H2,32,33,34,35);2*3-13,16,23H,14-15H2,1-2H3,(H,32,33,34);2*3-13,15,24H,14,16H2,1-2H3,(H,32,33,34).

What are the key properties of 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide)?

Where does this data come from?

All data for 1-cyano-N-[5-[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide;bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide);bis(1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-16-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-16-carboxamide) is sourced from PubChem (CID 158150347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).