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

C25H34N6O2 — CID 1171302

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

3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171302) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1171302
• Molecular Formula: C25H34N6O2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.27
• IUPAC Name: 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C25H34N6O2/c1-17-11-19-13-20(25(32)26-23(19)12-18(17)2)14-30(15-22-9-6-10-33-22)16-24-27-28-29-31(24)21-7-4-3-5-8-21/h11-13,21-22H,3-10,14-16H2,1-2H3,(H,26,32)/t22-/m0/s1
• InChIKey: HKEAGBXOSPBYHH-QFIPXVFZSA-N
• XLogP: 3.82
• TPSA: 88.93 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	450.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171302) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)c(=O)[nH]c2cc1C.

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

The InChIKey is HKEAGBXOSPBYHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-17-11-19-13-20(25(32)26-23(19)12-18(17)2)14-30(15-22-9-6-10-33-22)16-24-27-28-29-31(24)21-7-4-3-5-8-21/h11-13,21-22H,3-10,14-16H2,1-2H3,(H,26,32)/t22-/m0/s1.

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

3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 450.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).