N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C30H37N7O — CID 76527361

IUPACN-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)NC5CCCC(Cn6cnc7ccccc76)C5)CC43)ccc2n1
InChIInChI=1S/C30H37N7O/c1-36-17-22-14-20(9-11-25(22)35-36)29-24-15-21(10-12-26(24)33-34-29)30(38)32-23-6-4-5-19(13-23)16-37-18-31-27-7-2-3-8-28(27)37/h2-3,7-9,11,14,17-19,21,23-24,26,29,33-34H,4-6,10,12-13,15-16H2,1H3,(H,32,38)
InChIKeyNYWRGQCLMUTAHW-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.23
Rot. Bonds5

About N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 76527361) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID76527361
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC NameN-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)NC5CCCC(Cn6cnc7ccccc76)C5)CC43)ccc2n1
InChIInChI=1S/C30H37N7O/c1-36-17-22-14-20(9-11-25(22)35-36)29-24-15-21(10-12-26(24)33-34-29)30(38)32-23-6-4-5-19(13-23)16-37-18-31-27-7-2-3-8-28(27)37/h2-3,7-9,11,14,17-19,21,23-24,26,29,33-34H,4-6,10,12-13,15-16H2,1H3,(H,32,38)
InChIKeyNYWRGQCLMUTAHW-UHFFFAOYSA-N
XLogP4.23
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 76527361) is N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cn1cc2cc(C3NNC4CCC(C(=O)NC5CCCC(Cn6cnc7ccccc76)C5)CC43)ccc2n1.
What is the InChIKey of N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is NYWRGQCLMUTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-36-17-22-14-20(9-11-25(22)35-36)29-24-15-21(10-12-26(24)33-34-29)30(38)32-23-6-4-5-19(13-23)16-37-18-31-27-7-2-3-8-28(27)37/h2-3,7-9,11,14,17-19,21,23-24,26,29,33-34H,4-6,10,12-13,15-16H2,1H3,(H,32,38).
What are the key properties of N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 76527361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).