3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C30H32N6O2 — CID 28606535

About 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 28606535) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 28606535
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C30H32N6O2/c1-2-21-14-15-27-23(17-21)18-26(30(37)31-27)28(29-32-33-34-36(29)24-11-6-7-12-24)35(20-25-13-8-16-38-25)19-22-9-4-3-5-10-22/h3-5,8-10,13-18,24,28H,2,6-7,11-12,19-20H2,1H3,(H,31,37)/t28-/m0/s1
• InChIKey: PXRJFIPBFLEADD-NDEPHWFRSA-N
• XLogP: 5.58
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 28606535) is 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)cc2c1.

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

The InChIKey is PXRJFIPBFLEADD-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-2-21-14-15-27-23(17-21)18-26(30(37)31-27)28(29-32-33-34-36(29)24-11-6-7-12-24)35(20-25-13-8-16-38-25)19-22-9-4-3-5-10-22/h3-5,8-10,13-18,24,28H,2,6-7,11-12,19-20H2,1H3,(H,31,37)/t28-/m0/s1.

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

3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 508.63 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 28606535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).