[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone

C24H31N3O — CID 72855149

IUPAC[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
SMILESN[C@H]1CN(C(=O)c2cccc(CN3CCCCCC3)c2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H31N3O/c25-23-18-27(17-22(23)20-10-4-3-5-11-20)24(28)21-12-8-9-19(15-21)16-26-13-6-1-2-7-14-26/h3-5,8-12,15,22-23H,1-2,6-7,13-14,16-18,25H2/t22-,23+/m1/s1
InChIKeyOWQJZXHUHFABDB-PKTZIBPZSA-N
MW377.53 g/mol
LogP3.63
Rot. Bonds4

About [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone

[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone (PubChem CID 72855149) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
PubChem CID72855149
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
SMILESN[C@H]1CN(C(=O)c2cccc(CN3CCCCCC3)c2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H31N3O/c25-23-18-27(17-22(23)20-10-4-3-5-11-20)24(28)21-12-8-9-19(15-21)16-26-13-6-1-2-7-14-26/h3-5,8-12,15,22-23H,1-2,6-7,13-14,16-18,25H2/t22-,23+/m1/s1
InChIKeyOWQJZXHUHFABDB-PKTZIBPZSA-N
XLogP3.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 120746621
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564
[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 156607219
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119486462
[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135115736
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone (CID 72855149) is [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone is N[C@H]1CN(C(=O)c2cccc(CN3CCCCCC3)c2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone?
The InChIKey is OWQJZXHUHFABDB-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H31N3O/c25-23-18-27(17-22(23)20-10-4-3-5-11-20)24(28)21-12-8-9-19(15-21)16-26-13-6-1-2-7-14-26/h3-5,8-12,15,22-23H,1-2,6-7,13-14,16-18,25H2/t22-,23+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone?
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone has a molecular weight of 377.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 72855149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).