3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C29H36N6O5 — CID 124898560

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 124898560) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 124898560
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N(Cc3ccco3)C[C@H]3CCCO3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C29H36N6O5/c1-37-25-15-19-14-23(29(36)30-24(19)16-26(25)38-2)27(28-31-32-33-35(28)20-8-4-3-5-9-20)34(17-21-10-6-12-39-21)18-22-11-7-13-40-22/h6,10,12,14-16,20,22,27H,3-5,7-9,11,13,17-18H2,1-2H3,(H,30,36)/t22-,27+/m1/s1
• InChIKey: ZILPBMDUAMPONX-AMGIVPHBSA-N
• XLogP: 4.40
• TPSA: 120.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 124898560) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N(Cc3ccco3)C[C@H]3CCCO3)c(=O)[nH]c2cc1OC.

What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is ZILPBMDUAMPONX-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-37-25-15-19-14-23(29(36)30-24(19)16-26(25)38-2)27(28-31-32-33-35(28)20-8-4-3-5-9-20)34(17-21-10-6-12-39-21)18-22-11-7-13-40-22/h6,10,12,14-16,20,22,27H,3-5,7-9,11,13,17-18H2,1-2H3,(H,30,36)/t22-,27+/m1/s1.

What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 548.64 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 124898560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).