6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate

C₂₂H₂₁ClN₄O₃ — CID 172853860

About 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate

6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate (PubChem CID 172853860) has the molecular formula C₂₂H₂₁ClN₄O₃ and a molecular weight of 424.89 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate
• PubChem CID: 172853860
• Molecular Formula: C₂₂H₂₁ClN₄O₃
• Molecular Weight: 424.89 g/mol
• Exact Mass: 424.13
• IUPAC Name: 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate
• SMILES: COC(=O)c1ncccc1Cl.NCc1cncc(-c2ccc3c(c2)CCC(=O)N3)c1
• InChI: InChI=1S/C15H15N3O.C7H6ClNO2/c16-7-10-5-13(9-17-8-10)11-1-3-14-12(6-11)2-4-15(19)18-14;1-11-7(10)6-5(8)3-2-4-9-6/h1,3,5-6,8-9H,2,4,7,16H2,(H,18,19);2-4H,1H3
• InChIKey: YKWSZUGNQPJGJB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 107.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.89
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate?

The IUPAC name of 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate (CID 172853860) is 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate.

What is the SMILES notation for 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate?

The canonical SMILES for 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate is COC(=O)c1ncccc1Cl.NCc1cncc(-c2ccc3c(c2)CCC(=O)N3)c1.

What is the InChIKey of 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate?

The InChIKey is YKWSZUGNQPJGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O.C7H6ClNO2/c16-7-10-5-13(9-17-8-10)11-1-3-14-12(6-11)2-4-15(19)18-14;1-11-7(10)6-5(8)3-2-4-9-6/h1,3,5-6,8-9H,2,4,7,16H2,(H,18,19);2-4H,1H3.

What are the key properties of 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate?

6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate has a molecular weight of 424.89 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(aminomethyl)-3-pyridinyl]-3,4-dihydro-1H-quinolin-2-one;methyl 3-chloropyridine-2-carboxylate is sourced from PubChem (CID 172853860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172853860 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.