3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C26H29ClN6O — CID 3200399

About 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200399) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3200399
• Molecular Formula: C26H29ClN6O
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.21
• IUPAC Name: 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCCC3)cc2c1
• InChI: InChI=1S/C26H29ClN6O/c1-18-11-12-24-20(13-18)14-21(26(34)28-24)16-32(15-19-7-5-6-10-23(19)27)17-25-29-30-31-33(25)22-8-3-2-4-9-22/h5-7,10-14,22H,2-4,8-9,15-17H2,1H3,(H,28,34)
• InChIKey: IPADGYBOEOFTRE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200399) is 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCCC3)cc2c1.

What is the InChIKey of 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is IPADGYBOEOFTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-18-11-12-24-20(13-18)14-21(26(34)28-24)16-32(15-19-7-5-6-10-23(19)27)17-25-29-30-31-33(25)22-8-3-2-4-9-22/h5-7,10-14,22H,2-4,8-9,15-17H2,1H3,(H,28,34).

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

3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 477.01 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).