azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone

C25H30N6O — CID 26361322

IUPACazepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C25H30N6O/c32-25(29-14-6-1-2-7-15-29)24-16-23(31-19-26-27-28-31)18-30(24)17-20-10-12-22(13-11-20)21-8-4-3-5-9-21/h3-5,8-13,19,23-24H,1-2,6-7,14-18H2/t23-,24+/m1/s1
InChIKeyUBODOGJYCPIGMB-RPWUZVMVSA-N
MW430.56 g/mol
LogP3.56
Rot. Bonds5

About azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone

azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 26361322) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
PubChem CID26361322
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Nameazepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C25H30N6O/c32-25(29-14-6-1-2-7-15-29)24-16-23(31-19-26-27-28-31)18-30(24)17-20-10-12-22(13-11-20)21-8-4-3-5-9-21/h3-5,8-13,19,23-24H,1-2,6-7,14-18H2/t23-,24+/m1/s1
InChIKeyUBODOGJYCPIGMB-RPWUZVMVSA-N
XLogP3.56
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
CID 42424341
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26341828
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
(2S,4S)-1-benzyl-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25364191
(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26342872
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26333159
(2S,4S)-1-(furan-3-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 25365976
(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42407429
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(2S,4S)-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26363313
5-(azepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 110387635
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853669

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone (CID 26361322) is azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is UBODOGJYCPIGMB-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H30N6O/c32-25(29-14-6-1-2-7-15-29)24-16-23(31-19-26-27-28-31)18-30(24)17-20-10-12-22(13-11-20)21-8-4-3-5-9-21/h3-5,8-13,19,23-24H,1-2,6-7,14-18H2/t23-,24+/m1/s1.
What are the key properties of azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone?
azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 430.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 26361322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).