6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one

C39H36ClN3O3 — CID 159983087

About 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one

6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one (PubChem CID 159983087) has the molecular formula C39H36ClN3O3 and a molecular weight of 630.19 g/mol. Its IUPAC name is 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one
• PubChem CID: 159983087
• Molecular Formula: C39H36ClN3O3
• Molecular Weight: 630.19 g/mol
• Exact Mass: 629.24
• IUPAC Name: 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one
• SMILES: Cc1cc(-c2ccc3c(c2Cc2cccnc2)CCC(=O)C3)cn(C)c1=O.O=C1CCc2c(ccc(Cl)c2Cc2cccnc2)C1
• InChI: InChI=1S/C23H22N2O2.C16H14ClNO/c1-15-10-18(14-25(2)23(15)27)21-7-5-17-12-19(26)6-8-20(17)22(21)11-16-4-3-9-24-13-16;17-16-6-3-12-9-13(19)4-5-14(12)15(16)8-11-2-1-7-18-10-11/h3-5,7,9-10,13-14H,6,8,11-12H2,1-2H3;1-3,6-7,10H,4-5,8-9H2
• InChIKey: OGAFSISXBZBPJH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 81.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.19
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?

The IUPAC name of 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one (CID 159983087) is 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one.

What is the SMILES notation for 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?

The canonical SMILES for 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one is Cc1cc(-c2ccc3c(c2Cc2cccnc2)CCC(=O)C3)cn(C)c1=O.O=C1CCc2c(ccc(Cl)c2Cc2cccnc2)C1.

What is the InChIKey of 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?

The InChIKey is OGAFSISXBZBPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2.C16H14ClNO/c1-15-10-18(14-25(2)23(15)27)21-7-5-17-12-19(26)6-8-20(17)22(21)11-16-4-3-9-24-13-16;17-16-6-3-12-9-13(19)4-5-14(12)15(16)8-11-2-1-7-18-10-11/h3-5,7,9-10,13-14H,6,8,11-12H2,1-2H3;1-3,6-7,10H,4-5,8-9H2.

What are the key properties of 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one?

6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one has a molecular weight of 630.19 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;1,3-dimethyl-5-[6-oxo-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-naphthalen-2-yl]pyridin-2-one is sourced from PubChem (CID 159983087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).