[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

C22H32N2O2 — CID 133129071

IUPAC[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H32N2O2/c25-17-19-16-24(15-18(19)14-23-12-6-1-2-7-13-23)21(26)22(10-11-22)20-8-4-3-5-9-20/h3-5,8-9,18-19,25H,1-2,6-7,10-17H2/t18-,19-/m0/s1
InChIKeyADCUYKNCXSIBSM-OALUTQOASA-N
MW356.51 g/mol
LogP2.66
Rot. Bonds5

About [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 133129071) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID133129071
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C22H32N2O2/c25-17-19-16-24(15-18(19)14-23-12-6-1-2-7-13-23)21(26)22(10-11-22)20-8-4-3-5-9-20/h3-5,8-9,18-19,25H,1-2,6-7,10-17H2/t18-,19-/m0/s1
InChIKeyADCUYKNCXSIBSM-OALUTQOASA-N
XLogP2.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone with MolForge

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Related Compounds

[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 72929922
(1-phenylcyclopropyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929478
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
N-[(3S,4R)-4-(hydroxymethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]acetamide
CID 110202588
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 71876645
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(3aS,9aR,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(1-phenylcyclopropyl)methanone
CID 98799325
[2-(hydroxymethyl)morpholin-4-yl]-(1-phenylcyclopentyl)methanone
CID 81196589
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 133116434
(4-amino-3-ethylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 81457070

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (CID 133129071) is [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is O=C(N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1)C1(c2ccccc2)CC1.
What is the InChIKey of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is ADCUYKNCXSIBSM-OALUTQOASA-N. The full InChI is InChI=1S/C22H32N2O2/c25-17-19-16-24(15-18(19)14-23-12-6-1-2-7-13-23)21(26)22(10-11-22)20-8-4-3-5-9-20/h3-5,8-9,18-19,25H,1-2,6-7,10-17H2/t18-,19-/m0/s1.
What are the key properties of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 356.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 133129071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).