N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide

C29H24Cl2N4O3 — CID 129209881

IUPACN-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide
SMILESO=NC(=O)CCCCc1nc2cc(C(=O)N[C@@H]3CCc4cc(Cl)ccc43)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2N4O3/c30-20-9-5-17(6-10-20)28-25(3-1-2-4-27(36)35-38)32-26-16-19(8-14-24(26)33-28)29(37)34-23-13-7-18-15-21(31)11-12-22(18)23/h5-6,8-12,14-16,23H,1-4,7,13H2,(H,34,37)/t23-/m1/s1
InChIKeyWLFQBPCVFPMVQY-HSZRJFAPSA-N
MW547.44 g/mol
LogP7.03
Rot. Bonds8

About N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide

N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide (PubChem CID 129209881) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide
PubChem CID129209881
Molecular FormulaC29H24Cl2N4O3
Molecular Weight547.44 g/mol
Exact Mass546.12
IUPAC NameN-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide
SMILESO=NC(=O)CCCCc1nc2cc(C(=O)N[C@@H]3CCc4cc(Cl)ccc43)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2N4O3/c30-20-9-5-17(6-10-20)28-25(3-1-2-4-27(36)35-38)32-26-16-19(8-14-24(26)33-28)29(37)34-23-13-7-18-15-21(31)11-12-22(18)23/h5-6,8-12,14-16,23H,1-4,7,13H2,(H,34,37)/t23-/m1/s1
InChIKeyWLFQBPCVFPMVQY-HSZRJFAPSA-N
XLogP7.03
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071
N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide
CID 163442613
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid
CID 129209899
5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 67982004
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid
CID 76526734
N-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-4-(methylsulfonylmethyl)benzamide
CID 155283312
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 76526732
N-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethylsulfonylamino)benzamide
CID 162768159
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-4-methyl-3-nitrobenzamide
CID 52740733

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide?
The IUPAC name of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide (CID 129209881) is N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide?
The canonical SMILES for N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide is O=NC(=O)CCCCc1nc2cc(C(=O)N[C@@H]3CCc4cc(Cl)ccc43)ccc2nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide?
The InChIKey is WLFQBPCVFPMVQY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c30-20-9-5-17(6-10-20)28-25(3-1-2-4-27(36)35-38)32-26-16-19(8-14-24(26)33-28)29(37)34-23-13-7-18-15-21(31)11-12-22(18)23/h5-6,8-12,14-16,23H,1-4,7,13H2,(H,34,37)/t23-/m1/s1.
What are the key properties of N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide?
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide has a molecular weight of 547.44 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 129209881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).