3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

C34H43ClN4O3 — CID 157366657

About 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 157366657) has the molecular formula C34H43ClN4O3 and a molecular weight of 591.20 g/mol. Its IUPAC name is 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
• PubChem CID: 157366657
• Molecular Formula: C34H43ClN4O3
• Molecular Weight: 591.20 g/mol
• Exact Mass: 590.30
• IUPAC Name: 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
• SMILES: CCCCCCCCCCNC1(c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2)CC1.O=C(O)c1ncccc1Cl
• InChI: InChI=1S/C28H39N3O.C6H4ClNO2/c1-3-4-5-6-7-8-9-10-17-30-28(15-16-28)25-19-24(20-29-21-25)22-11-13-26-23(18-22)12-14-27(32)31(26)2;7-4-2-1-3-8-5(4)6(9)10/h11,13,18-21,30H,3-10,12,14-17H2,1-2H3;1-3H,(H,9,10)
• InChIKey: BJGNLFSCFXGGOL-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.20
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?

The IUPAC name of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 157366657) is 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?

The canonical SMILES for 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is CCCCCCCCCCNC1(c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2)CC1.O=C(O)c1ncccc1Cl.

What is the InChIKey of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?

The InChIKey is BJGNLFSCFXGGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O.C6H4ClNO2/c1-3-4-5-6-7-8-9-10-17-30-28(15-16-28)25-19-24(20-29-21-25)22-11-13-26-23(18-22)12-14-27(32)31(26)2;7-4-2-1-3-8-5(4)6(9)10/h11,13,18-21,30H,3-10,12,14-17H2,1-2H3;1-3H,(H,9,10).

What are the key properties of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?

3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 591.20 g/mol, XLogP of 7.81, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 157366657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).