1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid

C29H32N6O3 — CID 19960391

About 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid

1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 19960391) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 19960391
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCCCC(=O)N(Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1)C1(C(=O)O)CCCCC1
• InChI: InChI=1S/C29H32N6O3/c1-2-3-11-26(36)35(29(28(37)38)16-7-4-8-17-29)19-20-12-14-24-21(18-20)13-15-25(30-24)22-9-5-6-10-23(22)27-31-33-34-32-27/h5-6,9-10,12-15,18H,2-4,7-8,11,16-17,19H2,1H3,(H,37,38)(H,31,32,33,34)
• InChIKey: XXWZRCRZGNKLFI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid (CID 19960391) is 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1)C1(C(=O)O)CCCCC1.

What is the InChIKey of 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is XXWZRCRZGNKLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-2-3-11-26(36)35(29(28(37)38)16-7-4-8-17-29)19-20-12-14-24-21(18-20)13-15-25(30-24)22-9-5-6-10-23(22)27-31-33-34-32-27/h5-6,9-10,12-15,18H,2-4,7-8,11,16-17,19H2,1H3,(H,37,38)(H,31,32,33,34).

What are the key properties of 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid?

1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19960391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).