4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one

C31H35BrN6O6 — CID 175680662

IUPAC4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C31H35BrN6O6/c32-20-16-25(31(41)36-10-7-22(8-11-36)35-12-14-44-15-13-35)29(27(17-20)38(42)43)33-21-4-3-9-37(19-21)30(40)24-18-28(39)34-26-6-2-1-5-23(24)26/h1-2,5-6,16-18,21-22,33H,3-4,7-15,19H2,(H,34,39)/t21-/m1/s1
InChIKeyAFEQBWRCXUBXHT-OAQYLSRUSA-N
MW667.56 g/mol
LogP3.85
Rot. Bonds6

About 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one

4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 175680662) has the molecular formula C31H35BrN6O6 and a molecular weight of 667.56 g/mol. Its IUPAC name is 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
PubChem CID175680662
Molecular FormulaC31H35BrN6O6
Molecular Weight667.56 g/mol
Exact Mass666.18
IUPAC Name4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C31H35BrN6O6/c32-20-16-25(31(41)36-10-7-22(8-11-36)35-12-14-44-15-13-35)29(27(17-20)38(42)43)33-21-4-3-9-37(19-21)30(40)24-18-28(39)34-26-6-2-1-5-23(24)26/h1-2,5-6,16-18,21-22,33H,3-4,7-15,19H2,(H,34,39)/t21-/m1/s1
InChIKeyAFEQBWRCXUBXHT-OAQYLSRUSA-N
XLogP3.85
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-[4-bromo-2-nitro-6-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]cyclohexyl]-2-oxo-1H-quinoline-4-carboxamide
CID 176549630
[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 176621423
[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621350
[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 176621526
4-(3-hydroxypiperidine-1-carbonyl)-1H-quinolin-2-one
CID 43390694
N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 175628367
[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175680639
4-[3-(methylamino)piperidine-1-carbonyl]-6-nitro-1H-quinolin-2-one;hydrochloride
CID 119492199
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 176549617
4-[(3R)-3-(methylaminomethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 124684521
4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one
CID 175632299
[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680804

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one (CID 175680662) is 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one is O=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is AFEQBWRCXUBXHT-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H35BrN6O6/c32-20-16-25(31(41)36-10-7-22(8-11-36)35-12-14-44-15-13-35)29(27(17-20)38(42)43)33-21-4-3-9-37(19-21)30(40)24-18-28(39)34-26-6-2-1-5-23(24)26/h1-2,5-6,16-18,21-22,33H,3-4,7-15,19H2,(H,34,39)/t21-/m1/s1.
What are the key properties of 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one?
4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 667.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 175680662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).