3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C29H31N7O2 — CID 28607727

About 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 28607727) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 28607727
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H31N7O2/c1-20-11-12-21(2)26-24(20)16-25(29(37)31-26)27(28-32-33-34-36(28)14-15-38-3)35(18-22-8-5-4-6-9-22)19-23-10-7-13-30-17-23/h4-13,16-17,27H,14-15,18-19H2,1-3H3,(H,31,37)/t27-/m1/s1
• InChIKey: FKAPZHGGRDFXOP-HHHXNRCGSA-N
• XLogP: 3.96
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 28607727) is 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1cccnc1.

What is the InChIKey of 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is FKAPZHGGRDFXOP-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-20-11-12-21(2)26-24(20)16-25(29(37)31-26)27(28-32-33-34-36(28)14-15-38-3)35(18-22-8-5-4-6-9-22)19-23-10-7-13-30-17-23/h4-13,16-17,27H,14-15,18-19H2,1-3H3,(H,31,37)/t27-/m1/s1.

What are the key properties of 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 509.61 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).