2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid

C31H32N2O5 — CID 176864322

About 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid

2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid (PubChem CID 176864322) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid
• PubChem CID: 176864322
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid
• SMILES: Cc1cc(C(Nc2ccccc2C(=O)O)C2CC2)c2oc(C3=CCN(C(=O)C4CC4)CC3)c(C)c(=O)c2c1
• InChI: InChI=1S/C31H32N2O5/c1-17-15-23(26(19-7-8-19)32-25-6-4-3-5-22(25)31(36)37)29-24(16-17)27(34)18(2)28(38-29)20-11-13-33(14-12-20)30(35)21-9-10-21/h3-6,11,15-16,19,21,26,32H,7-10,12-14H2,1-2H3,(H,36,37)
• InChIKey: JBGDEFIFFZUKMO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid?

The IUPAC name of 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid (CID 176864322) is 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid?

The canonical SMILES for 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid is Cc1cc(C(Nc2ccccc2C(=O)O)C2CC2)c2oc(C3=CCN(C(=O)C4CC4)CC3)c(C)c(=O)c2c1.

What is the InChIKey of 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid?

The InChIKey is JBGDEFIFFZUKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-17-15-23(26(19-7-8-19)32-25-6-4-3-5-22(25)31(36)37)29-24(16-17)27(34)18(2)28(38-29)20-11-13-33(14-12-20)30(35)21-9-10-21/h3-6,11,15-16,19,21,26,32H,7-10,12-14H2,1-2H3,(H,36,37).

What are the key properties of 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid?

2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid has a molecular weight of 512.61 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]-cyclopropylmethyl]amino]benzoic acid is sourced from PubChem (CID 176864322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).