N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide

C30H36N4O4 — CID 70887233

IUPACN-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CO[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3CC2=O)CC1
InChIInChI=1S/C30H36N4O4/c35-28-16-23-8-4-5-9-24(23)18-34(28)25-12-14-32(15-13-25)30(37)31-26-20-38-27(22-6-2-1-3-7-22)19-33(29(26)36)17-21-10-11-21/h1-9,21,25-27H,10-20H2,(H,31,37)/t26-,27-/m1/s1
InChIKeyUSTUOKDXZYQGLD-KAYWLYCHSA-N
MW516.64 g/mol
LogP3.12
Rot. Bonds5

About N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide

N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide (PubChem CID 70887233) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
PubChem CID70887233
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC NameN-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CO[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3CC2=O)CC1
InChIInChI=1S/C30H36N4O4/c35-28-16-23-8-4-5-9-24(23)18-34(28)25-12-14-32(15-13-25)30(37)31-26-20-38-27(22-6-2-1-3-7-22)19-33(29(26)36)17-21-10-11-21/h1-9,21,25-27H,10-20H2,(H,31,37)/t26-,27-/m1/s1
InChIKeyUSTUOKDXZYQGLD-KAYWLYCHSA-N
XLogP3.12
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

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-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
N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
CID 59731868
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-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 143085580
N-[(2S,6R)-2-(2,3-difluorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,4-oxazepan-6-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 71028414
ethyl 6-[[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]hexanoate
CID 3847843
N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide
CID 72788329
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
N-[1-[(3-hydroxyphenyl)methyl]-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 18451938
2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one
CID 59731888
N-[(3R)-1-[(3-methoxyphenyl)methyl]-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11295093

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide (CID 70887233) is N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CO[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3CC2=O)CC1.
What is the InChIKey of N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
The InChIKey is USTUOKDXZYQGLD-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H36N4O4/c35-28-16-23-8-4-5-9-24(23)18-34(28)25-12-14-32(15-13-25)30(37)31-26-20-38-27(22-6-2-1-3-7-22)19-33(29(26)36)17-21-10-11-21/h1-9,21,25-27H,10-20H2,(H,31,37)/t26-,27-/m1/s1.
What are the key properties of N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide?
N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6R)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-oxazepan-6-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 70887233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).