5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C32H33N3O3 — CID 67985071

IUPAC5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESCC1(C)CC[C@@H](NC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)nc3c2)c2ccccc21
InChIInChI=1S/C32H33N3O3/c1-32(2)19-18-25(23-12-6-7-13-24(23)32)35-31(38)22-16-17-26-28(20-22)33-27(14-8-9-15-29(36)37)30(34-26)21-10-4-3-5-11-21/h3-7,10-13,16-17,20,25H,8-9,14-15,18-19H2,1-2H3,(H,35,38)(H,36,37)/t25-/m1/s1
InChIKeyVRIZCYFJZIFCAH-RUZDIDTESA-N
MW507.63 g/mol
LogP6.64
Rot. Bonds8

About 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 67985071) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
PubChem CID67985071
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESCC1(C)CC[C@@H](NC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)nc3c2)c2ccccc21
InChIInChI=1S/C32H33N3O3/c1-32(2)19-18-25(23-12-6-7-13-24(23)32)35-31(38)22-16-17-26-28(20-22)33-27(14-8-9-15-29(36)37)30(34-26)21-10-4-3-5-11-21/h3-7,10-13,16-17,20,25H,8-9,14-15,18-19H2,1-2H3,(H,35,38)(H,36,37)/t25-/m1/s1
InChIKeyVRIZCYFJZIFCAH-RUZDIDTESA-N
XLogP6.64
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.64
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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Frequently Asked Questions

What is the IUPAC name of 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 67985071) is 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is CC1(C)CC[C@@H](NC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)nc3c2)c2ccccc21.
What is the InChIKey of 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The InChIKey is VRIZCYFJZIFCAH-RUZDIDTESA-N. The full InChI is InChI=1S/C32H33N3O3/c1-32(2)19-18-25(23-12-6-7-13-24(23)32)35-31(38)22-16-17-26-28(20-22)33-27(14-8-9-15-29(36)37)30(34-26)21-10-4-3-5-11-21/h3-7,10-13,16-17,20,25H,8-9,14-15,18-19H2,1-2H3,(H,35,38)(H,36,37)/t25-/m1/s1.
What are the key properties of 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 507.63 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 67985071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).