N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C31H37N5O3 — CID 11409928

IUPACN-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C31H37N5O3/c37-29-26(12-7-13-28(24-10-5-2-6-11-24)36(29)20-22-14-15-22)32-30(38)34-18-16-25(17-19-34)35-21-27(33-31(35)39)23-8-3-1-4-9-23/h1-6,8-11,21-22,25-26,28H,7,12-20H2,(H,32,38)(H,33,39)/t26-,28-/m0/s1
InChIKeyCBVUOLGHFPHOGO-XCZPVHLTSA-N
MW527.67 g/mol
LogP4.72
Rot. Bonds6

About N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 11409928) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
PubChem CID11409928
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC NameN-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C31H37N5O3/c37-29-26(12-7-13-28(24-10-5-2-6-11-24)36(29)20-22-14-15-22)32-30(38)34-18-16-25(17-19-34)35-21-27(33-31(35)39)23-8-3-1-4-9-23/h1-6,8-11,21-22,25-26,28H,7,12-20H2,(H,32,38)(H,33,39)/t26-,28-/m0/s1
InChIKeyCBVUOLGHFPHOGO-XCZPVHLTSA-N
XLogP4.72
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 143085580
N-[1-acetyl-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-diazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 72754219
tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate
CID 11467775
N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11261077
N-[1-(cyclopropylmethyl)-5-(3-hydroxyphenyl)-2-oxo-3-pyridinyl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11849148
(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one
CID 58844838
(3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one
CID 143173431
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11563987
N-[(2R)-3-(3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 10055970
5-phenyl-3-piperidin-4-yl-1H-imidazol-2-one;hydrochloride
CID 67344326
N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11570464
3-(1-methylpiperidin-1-ium-4-yl)-5-phenyl-1H-imidazol-2-one
CID 143670655

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 11409928) is N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is O=C(N[C@H]1CCC[C@@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The InChIKey is CBVUOLGHFPHOGO-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H37N5O3/c37-29-26(12-7-13-28(24-10-5-2-6-11-24)36(29)20-22-14-15-22)32-30(38)34-18-16-25(17-19-34)35-21-27(33-31(35)39)23-8-3-1-4-9-23/h1-6,8-11,21-22,25-26,28H,7,12-20H2,(H,32,38)(H,33,39)/t26-,28-/m0/s1.
What are the key properties of N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S)-1-(cyclopropylmethyl)-2-oxo-7-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11409928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).