3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C30H33N7O2 — CID 3187431

About 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187431) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3187431
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N(Cc3cccnc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C30H33N7O2/c1-20-14-21(2)27-23(15-20)16-26(30(38)32-27)28(29-33-34-35-37(29)24-9-4-3-5-10-24)36(19-25-11-7-13-39-25)18-22-8-6-12-31-17-22/h6-8,11-17,24,28H,3-5,9-10,18-19H2,1-2H3,(H,32,38)
• InChIKey: HFLHXVUXIXWKQJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3187431) is 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N(Cc3cccnc3)Cc3ccco3)cc2c1.

What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is HFLHXVUXIXWKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-20-14-21(2)27-23(15-20)16-26(30(38)32-27)28(29-33-34-35-37(29)24-9-4-3-5-10-24)36(19-25-11-7-13-39-25)18-22-8-6-12-31-17-22/h6-8,11-17,24,28H,3-5,9-10,18-19H2,1-2H3,(H,32,38).

What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 523.64 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).