2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid

C27H30N2O3 — CID 177167659

About 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid

2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid (PubChem CID 177167659) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 177167659
• Molecular Formula: C27H30N2O3
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.23
• IUPAC Name: 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@H](C)Nc2ccccc2C(=O)O)c2cc([C@@H]3CCCOC3)c(C3CC3)nc2c1
• InChI: InChI=1S/C27H30N2O3/c1-16-12-21(17(2)28-24-8-4-3-7-20(24)27(30)31)23-14-22(19-6-5-11-32-15-19)26(18-9-10-18)29-25(23)13-16/h3-4,7-8,12-14,17-19,28H,5-6,9-11,15H2,1-2H3,(H,30,31)/t17-,19+/m0/s1
• InChIKey: MFXMBNIPBWYMPA-PKOBYXMFSA-N
• XLogP: 6.19
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid (CID 177167659) is 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@H](C)Nc2ccccc2C(=O)O)c2cc([C@@H]3CCCOC3)c(C3CC3)nc2c1.

What is the InChIKey of 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is MFXMBNIPBWYMPA-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-16-12-21(17(2)28-24-8-4-3-7-20(24)27(30)31)23-14-22(19-6-5-11-32-15-19)26(18-9-10-18)29-25(23)13-16/h3-4,7-8,12-14,17-19,28H,5-6,9-11,15H2,1-2H3,(H,30,31)/t17-,19+/m0/s1.

What are the key properties of 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid?

2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 430.55 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 177167659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).