3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one

C30H31N7O2 — CID 3187727

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

3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3187727) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 3187727
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3cccnc3)cc2c1
• InChI: InChI=1S/C30H31N7O2/c1-39-25-13-14-27-23(16-25)17-26(30(38)32-27)28(29-33-34-35-37(29)24-11-5-6-12-24)36(19-21-8-3-2-4-9-21)20-22-10-7-15-31-18-22/h2-4,7-10,13-18,24,28H,5-6,11-12,19-20H2,1H3,(H,32,38)
• InChIKey: IZUCMVSQGAFSBL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one (CID 3187727) is 3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3cccnc3)cc2c1.

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

The InChIKey is IZUCMVSQGAFSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-39-25-13-14-27-23(16-25)17-26(30(38)32-27)28(29-33-34-35-37(29)24-11-5-6-12-24)36(19-21-8-3-2-4-9-21)20-22-10-7-15-31-18-22/h2-4,7-10,13-18,24,28H,5-6,11-12,19-20H2,1H3,(H,32,38).

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

3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 521.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3187727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).