5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C30H28ClN3O3 — CID 77452115

IUPAC5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NC3CCCc4cc(Cl)ccc43)ccc2nc1-c1ccccc1
InChIInChI=1S/C30H28ClN3O3/c31-22-14-15-23-20(17-22)9-6-11-24(23)34-30(37)21-13-16-25-27(18-21)32-26(10-4-5-12-28(35)36)29(33-25)19-7-2-1-3-8-19/h1-3,7-8,13-18,24H,4-6,9-12H2,(H,34,37)(H,35,36)
InChIKeyPTIMNAOMDHTSPB-UHFFFAOYSA-N
MW514.03 g/mol
LogP6.55
Rot. Bonds8

About 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 77452115) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
PubChem CID77452115
Molecular FormulaC30H28ClN3O3
Molecular Weight514.03 g/mol
Exact Mass513.18
IUPAC Name5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NC3CCCc4cc(Cl)ccc43)ccc2nc1-c1ccccc1
InChIInChI=1S/C30H28ClN3O3/c31-22-14-15-23-20(17-22)9-6-11-24(23)34-30(37)21-13-16-25-27(18-21)32-26(10-4-5-12-28(35)36)29(33-25)19-7-2-1-3-8-19/h1-3,7-8,13-18,24H,4-6,9-12H2,(H,34,37)(H,35,36)
InChIKeyPTIMNAOMDHTSPB-UHFFFAOYSA-N
XLogP6.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide
CID 129209881
N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide
CID 163442613
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 76526732
5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid
CID 76526734
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
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-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410300

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 77452115) is 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C(=O)NC3CCCc4cc(Cl)ccc43)ccc2nc1-c1ccccc1.
What is the InChIKey of 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The InChIKey is PTIMNAOMDHTSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c31-22-14-15-23-20(17-22)9-6-11-24(23)34-30(37)21-13-16-25-27(18-21)32-26(10-4-5-12-28(35)36)29(33-25)19-7-2-1-3-8-19/h1-3,7-8,13-18,24H,4-6,9-12H2,(H,34,37)(H,35,36).
What are the key properties of 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 514.03 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 77452115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).