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

C30H32BrN5O6 — CID 176549630

IUPACN-[(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
SMILESO=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCC3(CC2)COC3)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C30H32BrN5O6/c31-18-13-21(29(39)35-11-9-30(10-12-35)16-42-17-30)27(25(14-18)36(40)41)33-23-7-3-4-8-24(23)34-28(38)20-15-26(37)32-22-6-2-1-5-19(20)22/h1-2,5-6,13-15,23-24,33H,3-4,7-12,16-17H2,(H,32,37)(H,34,38)/t23-,24+/m1/s1
InChIKeyLEBWFKYGWIRWJZ-RPWUZVMVSA-N
MW638.52 g/mol
LogP4.60
Rot. Bonds6

About 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

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 (PubChem CID 176549630) has the molecular formula C30H32BrN5O6 and a molecular weight of 638.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176549630
Molecular FormulaC30H32BrN5O6
Molecular Weight638.52 g/mol
Exact Mass637.15
IUPAC NameN-[(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
SMILESO=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCC3(CC2)COC3)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C30H32BrN5O6/c31-18-13-21(29(39)35-11-9-30(10-12-35)16-42-17-30)27(25(14-18)36(40)41)33-23-7-3-4-8-24(23)34-28(38)20-15-26(37)32-22-6-2-1-5-19(20)22/h1-2,5-6,13-15,23-24,33H,3-4,7-12,16-17H2,(H,32,37)(H,34,38)/t23-,24+/m1/s1
InChIKeyLEBWFKYGWIRWJZ-RPWUZVMVSA-N
XLogP4.60
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
CID 175680662
N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 175628367
tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
N-(2-aminocyclohexyl)-2-oxo-1H-quinoline-4-carboxamide
CID 61038006
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
N-(2-methylpiperidin-3-yl)-2-oxo-1H-quinoline-4-carboxamide
CID 114695048
N-[1-(furan-3-carbonyl)piperidin-4-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 38208260
trans-(1S,2S)-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 124703895
5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCC3(CC2)COC3)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is LEBWFKYGWIRWJZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H32BrN5O6/c31-18-13-21(29(39)35-11-9-30(10-12-35)16-42-17-30)27(25(14-18)36(40)41)33-23-7-3-4-8-24(23)34-28(38)20-15-26(37)32-22-6-2-1-5-19(20)22/h1-2,5-6,13-15,23-24,33H,3-4,7-12,16-17H2,(H,32,37)(H,34,38)/t23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176549630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).