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

C24H37N3O2 — CID 110159954

IUPACN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NC[C@]1(c2ccccc2)CC[C@@H](N2CCCC2)[C@@H](O)CC1
InChIInChI=1S/C24H37N3O2/c28-22-11-13-24(20-8-2-1-3-9-20,12-10-21(22)27-16-6-7-17-27)19-25-23(29)18-26-14-4-5-15-26/h1-3,8-9,21-22,28H,4-7,10-19H2,(H,25,29)/t21-,22+,24+/m1/s1
InChIKeyLKMDXTIMFAUTJK-GPXNEJASSA-N
MW399.58 g/mol
LogP2.54
Rot. Bonds6

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

N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 110159954) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
PubChem CID110159954
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NC[C@]1(c2ccccc2)CC[C@@H](N2CCCC2)[C@@H](O)CC1
InChIInChI=1S/C24H37N3O2/c28-22-11-13-24(20-8-2-1-3-9-20,12-10-21(22)27-16-6-7-17-27)19-25-23(29)18-26-14-4-5-15-26/h1-3,8-9,21-22,28H,4-7,10-19H2,(H,25,29)/t21-,22+,24+/m1/s1
InChIKeyLKMDXTIMFAUTJK-GPXNEJASSA-N
XLogP2.54
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
CID 129456214
N-[(1-phenylcyclopentyl)methyl]-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 44667750
N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-3-piperidin-1-ylpropanamide
CID 110160086
2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 110160088
N-[(1-phenylcyclopentyl)methyl]-2-piperidin-1-ylacetamide chloride
CID 53347611
2-cyclopentyl-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129459554
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide
CID 129455850
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide
CID 110164060
3-amino-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]propanamide
CID 110160064
N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
CID 110159910
2-cyclopropyl-N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]acetamide
CID 110147441

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide (CID 110159954) is N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)NC[C@]1(c2ccccc2)CC[C@@H](N2CCCC2)[C@@H](O)CC1.
What is the InChIKey of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is LKMDXTIMFAUTJK-GPXNEJASSA-N. The full InChI is InChI=1S/C24H37N3O2/c28-22-11-13-24(20-8-2-1-3-9-20,12-10-21(22)27-16-6-7-17-27)19-25-23(29)18-26-14-4-5-15-26/h1-3,8-9,21-22,28H,4-7,10-19H2,(H,25,29)/t21-,22+,24+/m1/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide?
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 399.58 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 110159954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).