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

C28H30N6O3 — CID 40611292

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

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 40611292) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40611292
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 3-[(R)-[benzyl(furan-2-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)Cc1ccco1
• InChI: InChI=1S/C28H30N6O3/c1-19-11-12-20(2)25-23(19)16-24(28(35)29-25)26(27-30-31-32-34(27)13-15-36-3)33(18-22-10-7-14-37-22)17-21-8-5-4-6-9-21/h4-12,14,16,26H,13,15,17-18H2,1-3H3,(H,29,35)/t26-/m1/s1
• InChIKey: XISRVZRRZFUWGB-AREMUKBSSA-N
• XLogP: 4.16
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 40611292) is 3-[(R)-[benzyl(furan-2-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(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl(furan-2-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)Cc1ccco1.

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

The InChIKey is XISRVZRRZFUWGB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-19-11-12-20(2)25-23(19)16-24(28(35)29-25)26(27-30-31-32-34(27)13-15-36-3)33(18-22-10-7-14-37-22)17-21-8-5-4-6-9-21/h4-12,14,16,26H,13,15,17-18H2,1-3H3,(H,29,35)/t26-/m1/s1.

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

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 498.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40611292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).