N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide

C28H32BrN5O4 — CID 175628367

IUPACN-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESNc1cc(Br)cc(C(=O)N2CCOCC2)c1N[C@@H]1CCCCC1CNC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C28H32BrN5O4/c29-18-13-21(28(37)34-9-11-38-12-10-34)26(22(30)14-18)33-23-7-3-1-5-17(23)16-31-27(36)20-15-25(35)32-24-8-4-2-6-19(20)24/h2,4,6,8,13-15,17,23,33H,1,3,5,7,9-12,16,30H2,(H,31,36)(H,32,35)/t17?,23-/m1/s1
InChIKeyCXJYKUMWKLGBBN-IRCUZVAFSA-N
MW582.50 g/mol
LogP3.75
Rot. Bonds6

About N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide

N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 175628367) has the molecular formula C28H32BrN5O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID175628367
Molecular FormulaC28H32BrN5O4
Molecular Weight582.50 g/mol
Exact Mass581.16
IUPAC NameN-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide
SMILESNc1cc(Br)cc(C(=O)N2CCOCC2)c1N[C@@H]1CCCCC1CNC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C28H32BrN5O4/c29-18-13-21(28(37)34-9-11-38-12-10-34)26(22(30)14-18)33-23-7-3-1-5-17(23)16-31-27(36)20-15-25(35)32-24-8-4-2-6-19(20)24/h2,4,6,8,13-15,17,23,33H,1,3,5,7,9-12,16,30H2,(H,31,36)(H,32,35)/t17?,23-/m1/s1
InChIKeyCXJYKUMWKLGBBN-IRCUZVAFSA-N
XLogP3.75
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.50
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
CID 175680662
2-oxo-N-(oxolan-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 2977759
N-(2-aminocyclohexyl)-2-oxo-1H-quinoline-4-carboxamide
CID 61038006
N-(2-methyl-2-morpholin-4-ylpropyl)-2-oxo-1H-quinoline-4-carboxamide
CID 2450820
N-(5-bromo-2-morpholin-4-ylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 55363784
N-(4-methyl-2-morpholin-4-ylpentyl)-2-oxo-1H-quinoline-4-carboxamide
CID 134027047
2-oxo-N-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 94813358
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 17439492
4-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 95759127
N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 51949127
N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 72874902

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide (CID 175628367) is N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide is Nc1cc(Br)cc(C(=O)N2CCOCC2)c1N[C@@H]1CCCCC1CNC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is CXJYKUMWKLGBBN-IRCUZVAFSA-N. The full InChI is InChI=1S/C28H32BrN5O4/c29-18-13-21(28(37)34-9-11-38-12-10-34)26(22(30)14-18)33-23-7-3-1-5-17(23)16-31-27(36)20-15-25(35)32-24-8-4-2-6-19(20)24/h2,4,6,8,13-15,17,23,33H,1,3,5,7,9-12,16,30H2,(H,31,36)(H,32,35)/t17?,23-/m1/s1.
What are the key properties of N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide?
N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 582.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 175628367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).