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

C28H33N7O3 — CID 28608281

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 28608281) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 28608281
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2c1
• InChI: InChI=1S/C28H33N7O3/c1-37-22-10-11-25-20(14-22)15-24(28(36)30-25)26(27-31-32-33-35(27)21-7-2-3-8-21)34(18-23-9-5-13-38-23)17-19-6-4-12-29-16-19/h4,6,10-12,14-16,21,23,26H,2-3,5,7-9,13,17-18H2,1H3,(H,30,36)/t23-,26-/m0/s1
• InChIKey: GZRNNBDFPDCVPO-OZXSUGGESA-N
• XLogP: 3.80
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 28608281) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2c1.

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

The InChIKey is GZRNNBDFPDCVPO-OZXSUGGESA-N. The full InChI is InChI=1S/C28H33N7O3/c1-37-22-10-11-25-20(14-22)15-24(28(36)30-25)26(27-31-32-33-35(27)21-7-2-3-8-21)34(18-23-9-5-13-38-23)17-19-6-4-12-29-16-19/h4,6,10-12,14-16,21,23,26H,2-3,5,7-9,13,17-18H2,1H3,(H,30,36)/t23-,26-/m0/s1.

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 515.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 28608281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).