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

C21H32N2O2 — CID 110159901

IUPACN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
SMILESCCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCCC2)[C@@H](O)CC1
InChIInChI=1S/C21H32N2O2/c1-2-20(25)22-16-21(17-8-4-3-5-9-17)12-10-18(19(24)11-13-21)23-14-6-7-15-23/h3-5,8-9,18-19,24H,2,6-7,10-16H2,1H3,(H,22,25)/t18-,19+,21+/m1/s1
InChIKeyJLEZKNVVHXGMAO-DYXWJJEUSA-N
MW344.50 g/mol
LogP2.85
Rot. Bonds5

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

N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide (PubChem CID 110159901) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
PubChem CID110159901
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
SMILESCCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCCC2)[C@@H](O)CC1
InChIInChI=1S/C21H32N2O2/c1-2-20(25)22-16-21(17-8-4-3-5-9-17)12-10-18(19(24)11-13-21)23-14-6-7-15-23/h3-5,8-9,18-19,24H,2,6-7,10-16H2,1H3,(H,22,25)/t18-,19+,21+/m1/s1
InChIKeyJLEZKNVVHXGMAO-DYXWJJEUSA-N
XLogP2.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
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
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-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
CID 110159910
2-ethoxy-N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129453569
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-(2-propylbenzimidazol-1-yl)acetamide
CID 110164060
N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-2-methoxyacetamide
CID 110159907
N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-3-piperidin-1-ylpropanamide
CID 110160086
3-amino-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]propanamide
CID 110160064
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]propanamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide (CID 110159901) is N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide is CCC(=O)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]propanamide?
The InChIKey is JLEZKNVVHXGMAO-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-2-20(25)22-16-21(17-8-4-3-5-9-17)12-10-18(19(24)11-13-21)23-14-6-7-15-23/h3-5,8-9,18-19,24H,2,6-7,10-16H2,1H3,(H,22,25)/t18-,19+,21+/m1/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide?
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide has a molecular weight of 344.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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]propanamide is sourced from PubChem (CID 110159901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).