N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide

C25H38N2O3 — CID 129455850

IUPACN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide
SMILESO=C(NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1)C1CCCC1
InChIInChI=1S/C25H38N2O3/c28-21-12-16-27(17-13-21)22-10-14-25(15-11-23(22)29,20-8-2-1-3-9-20)18-26-24(30)19-6-4-5-7-19/h1-3,8-9,19,21-23,28-29H,4-7,10-18H2,(H,26,30)/t22-,23+,25+/m1/s1
InChIKeyJROYTWMNQQJQAC-CUYJMHBOSA-N
MW414.59 g/mol
LogP2.99
Rot. Bonds5

About N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide

N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide (PubChem CID 129455850) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide
PubChem CID129455850
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide
SMILESO=C(NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1)C1CCCC1
InChIInChI=1S/C25H38N2O3/c28-21-12-16-27(17-13-21)22-10-14-25(15-11-23(22)29,20-8-2-1-3-9-20)18-26-24(30)19-6-4-5-7-19/h1-3,8-9,19,21-23,28-29H,4-7,10-18H2,(H,26,30)/t22-,23+,25+/m1/s1
InChIKeyJROYTWMNQQJQAC-CUYJMHBOSA-N
XLogP2.99
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
CID 110159910
2-cyclopentyl-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129459554
2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 110160088
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
CID 129456214
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
CID 110147321
N-[(1-phenylcyclopentyl)methyl]cyclohexanecarboxamide
CID 18128273
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
CID 129457742
N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-3-piperidin-1-ylpropanamide
CID 110160086
2-cyclopropyl-N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]acetamide
CID 110147441
3-amino-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]propanamide
CID 110160064

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide (CID 129455850) is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide is O=C(NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1)C1CCCC1.
What is the InChIKey of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide?
The InChIKey is JROYTWMNQQJQAC-CUYJMHBOSA-N. The full InChI is InChI=1S/C25H38N2O3/c28-21-12-16-27(17-13-21)22-10-14-25(15-11-23(22)29,20-8-2-1-3-9-20)18-26-24(30)19-6-4-5-7-19/h1-3,8-9,19,21-23,28-29H,4-7,10-18H2,(H,26,30)/t22-,23+,25+/m1/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide?
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide has a molecular weight of 414.59 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 129455850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).