3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one

C32H30N6O3 — CID 1373716

About 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1373716) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 1373716
• Molecular Formula: C32H30N6O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.24
• IUPAC Name: 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(Cc3ccccc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C32H30N6O3/c1-2-40-26-15-16-29-25(18-26)19-28(32(39)33-29)30(31-34-35-36-38(31)21-24-12-7-4-8-13-24)37(22-27-14-9-17-41-27)20-23-10-5-3-6-11-23/h3-19,30H,2,20-22H2,1H3,(H,33,39)/t30-/m1/s1
• InChIKey: KZMNXDPVGZPZQT-SSEXGKCCSA-N
• XLogP: 5.35
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.35
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-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one (CID 1373716) is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(Cc3ccccc3)Cc3ccco3)cc2c1.

What is the InChIKey of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is KZMNXDPVGZPZQT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-2-40-26-15-16-29-25(18-26)19-28(32(39)33-29)30(31-34-35-36-38(31)21-24-12-7-4-8-13-24)37(22-27-14-9-17-41-27)20-23-10-5-3-6-11-23/h3-19,30H,2,20-22H2,1H3,(H,33,39)/t30-/m1/s1.

What are the key properties of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 546.63 g/mol, XLogP of 5.35, 11 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-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1373716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).