N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide

C30H40N4O2 — CID 110164060

IUPACN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide
SMILESCCCc1nc2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1
InChIInChI=1S/C30H40N4O2/c1-2-10-28-32-24-13-6-7-14-25(24)34(28)21-29(36)31-22-30(23-11-4-3-5-12-23)17-15-26(27(35)16-18-30)33-19-8-9-20-33/h3-7,11-14,26-27,35H,2,8-10,15-22H2,1H3,(H,31,36)/t26-,27-,30-/m0/s1
InChIKeySAPPGXUNZHXRET-VWYPKUQYSA-N
MW488.68 g/mol
LogP4.44
Rot. Bonds8

About N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide

N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide (PubChem CID 110164060) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide
PubChem CID110164060
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide
SMILESCCCc1nc2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1
InChIInChI=1S/C30H40N4O2/c1-2-10-28-32-24-13-6-7-14-25(24)34(28)21-29(36)31-22-30(23-11-4-3-5-12-23)17-15-26(27(35)16-18-30)33-19-8-9-20-33/h3-7,11-14,26-27,35H,2,8-10,15-22H2,1H3,(H,31,36)/t26-,27-,30-/m0/s1
InChIKeySAPPGXUNZHXRET-VWYPKUQYSA-N
XLogP4.44
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
2-ethoxy-N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129453569
N-cyclohexyl-2-(2-propylbenzimidazol-1-yl)acetamide
CID 17028657
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
CID 129456214
1-cyclopentyl-2-(2-propylbenzimidazol-1-yl)ethanone
CID 104751637
N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-2-methoxyacetamide
CID 110159907
N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
CID 110159910
N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-3-piperidin-1-ylpropanamide
CID 110160086
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
CID 110147321
2-cyclopropyl-N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]acetamide
CID 110147441
N-[(4-methoxyphenyl)methyl]-2-(2-propylbenzimidazol-1-yl)acetamide
CID 17028685
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
CID 129457742

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide (CID 110164060) is N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide is CCCc1nc2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1.
What is the InChIKey of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide?
The InChIKey is SAPPGXUNZHXRET-VWYPKUQYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-2-10-28-32-24-13-6-7-14-25(24)34(28)21-29(36)31-22-30(23-11-4-3-5-12-23)17-15-26(27(35)16-18-30)33-19-8-9-20-33/h3-7,11-14,26-27,35H,2,8-10,15-22H2,1H3,(H,31,36)/t26-,27-,30-/m0/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide?
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide has a molecular weight of 488.68 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 110164060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).