3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C25H29N7O — CID 1171287

About 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171287) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1171287
• Molecular Formula: C25H29N7O
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.24
• IUPAC Name: 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C25H29N7O/c1-17-10-20-12-21(25(33)27-23(20)11-18(17)2)15-31(14-19-6-5-9-26-13-19)16-24-28-29-30-32(24)22-7-3-4-8-22/h5-6,9-13,22H,3-4,7-8,14-16H2,1-2H3,(H,27,33)
• InChIKey: PXKFRAWPJYSCCM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171287) is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is PXKFRAWPJYSCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17-10-20-12-21(25(33)27-23(20)11-18(17)2)15-31(14-19-6-5-9-26-13-19)16-24-28-29-30-32(24)22-7-3-4-8-22/h5-6,9-13,22H,3-4,7-8,14-16H2,1-2H3,(H,27,33).

What are the key properties of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 443.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).