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

C28H34N6O4 — CID 40594763

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

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 40594763) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 40594763
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1
• InChI: InChI=1S/C28H34N6O4/c1-2-36-21-11-12-25-19(15-21)16-24(28(35)29-25)26(27-30-31-32-34(27)20-7-3-4-8-20)33(17-22-9-5-13-37-22)18-23-10-6-14-38-23/h5,9,11-13,15-16,20,23,26H,2-4,6-8,10,14,17-18H2,1H3,(H,29,35)/t23-,26+/m0/s1
• InChIKey: PFQZHWQPSMXBJU-JYFHCDHNSA-N
• XLogP: 4.39
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 40594763) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1.

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

The InChIKey is PFQZHWQPSMXBJU-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-2-36-21-11-12-25-19(15-21)16-24(28(35)29-25)26(27-30-31-32-34(27)20-7-3-4-8-20)33(17-22-9-5-13-37-22)18-23-10-6-14-38-23/h5,9,11-13,15-16,20,23,26H,2-4,6-8,10,14,17-18H2,1H3,(H,29,35)/t23-,26+/m0/s1.

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

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 518.62 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 40594763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).