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

C29H31N7O2 — CID 40586944

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 40586944) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 40586944
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C29H31N7O2/c1-2-20-11-12-26-22(15-20)16-25(29(37)31-26)27(28-32-33-34-36(28)23-8-3-4-9-23)35(19-24-10-6-14-38-24)18-21-7-5-13-30-17-21/h5-7,10-17,23,27H,2-4,8-9,18-19H2,1H3,(H,31,37)/t27-/m0/s1
• InChIKey: FYJVNYFZZLAUHF-MHZLTWQESA-N
• XLogP: 4.97
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 40586944) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)cc2c1.

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

The InChIKey is FYJVNYFZZLAUHF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N7O2/c1-2-20-11-12-26-22(15-20)16-25(29(37)31-26)27(28-32-33-34-36(28)23-8-3-4-9-23)35(19-24-10-6-14-38-24)18-21-7-5-13-30-17-21/h5-7,10-17,23,27H,2-4,8-9,18-19H2,1H3,(H,31,37)/t27-/m0/s1.

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 509.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 40586944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).