6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid

C27H21ClN4O2 — CID 169155036

About 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 169155036) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 169155036
• Molecular Formula: C27H21ClN4O2
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccccc3)c3cnccc3c2c1
• InChI: InChI=1S/C27H21ClN4O2/c1-15-12-19(16(2)30-22-8-9-23(28)31-26(22)27(33)34)25-20(13-15)18-10-11-29-14-21(18)24(32-25)17-6-4-3-5-7-17/h3-14,16,30H,1-2H3,(H,33,34)/t16-/m1/s1
• InChIKey: WJXJSLOUBPKMIJ-MRXNPFEDSA-N
• XLogP: 6.68
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid (CID 169155036) is 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccccc3)c3cnccc3c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is WJXJSLOUBPKMIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c1-15-12-19(16(2)30-22-8-9-23(28)31-26(22)27(33)34)25-20(13-15)18-10-11-29-14-21(18)24(32-25)17-6-4-3-5-7-17/h3-14,16,30H,1-2H3,(H,33,34)/t16-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 468.94 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 169155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).