3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

C28H27ClN4O5 — CID 166778694

About 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (PubChem CID 166778694) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
• PubChem CID: 166778694
• Molecular Formula: C28H27ClN4O5
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3Cc4ccc(C(N)O)cc4C3)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H27ClN4O5/c1-13-8-19(15(3)31-21-6-7-22(29)32-23(21)28(36)37)25-20(9-13)24(34)14(2)27(38-25)33-11-17-5-4-16(26(30)35)10-18(17)12-33/h4-10,15,26,31,35H,11-12,30H2,1-3H3,(H,36,37)
• InChIKey: XJBXRIUKGCGBGM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (CID 166778694) is 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3Cc4ccc(C(N)O)cc4C3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?

The InChIKey is XJBXRIUKGCGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-13-8-19(15(3)31-21-6-7-22(29)32-23(21)28(36)37)25-20(9-13)24(34)14(2)27(38-25)33-11-17-5-4-16(26(30)35)10-18(17)12-33/h4-10,15,26,31,35H,11-12,30H2,1-3H3,(H,36,37).

What are the key properties of 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?

3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 535.00 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[5-[amino(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 166778694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).