3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C29H37N7O — CID 3203354

About 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3203354) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3203354
• Molecular Formula: C29H37N7O
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.31
• IUPAC Name: 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc(CN(Cc3cccnc3)C(c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C
• InChI: InChI=1S/C29H37N7O/c1-19(2)27(28-32-33-34-36(28)25-10-6-5-7-11-25)35(17-22-9-8-14-30-16-22)18-24-15-23-13-12-20(3)21(4)26(23)31-29(24)37/h8-9,12-16,19,25,27H,5-7,10-11,17-18H2,1-4H3,(H,31,37)
• InChIKey: DYFBZFATAJWHQX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3203354) is 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3cccnc3)C(c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1C.

What is the InChIKey of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is DYFBZFATAJWHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-19(2)27(28-32-33-34-36(28)25-10-6-5-7-11-25)35(17-22-9-8-14-30-16-22)18-24-15-23-13-12-20(3)21(4)26(23)31-29(24)37/h8-9,12-16,19,25,27H,5-7,10-11,17-18H2,1-4H3,(H,31,37).

What are the key properties of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 499.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3203354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).