3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C27H34N6O — CID 1436107

About 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1436107) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 1436107
• Molecular Formula: C27H34N6O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.28
• IUPAC Name: 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H34N6O/c1-18(2)24(25-29-30-31-33(25)27(4,5)6)32(16-20-10-8-7-9-11-20)17-22-15-21-13-12-19(3)14-23(21)28-26(22)34/h7-15,18,24H,16-17H2,1-6H3,(H,28,34)/t24-/m1/s1
• InChIKey: TWAYRPCPDWIIEY-XMMPIXPASA-N
• XLogP: 4.98
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1436107) is 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is TWAYRPCPDWIIEY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N6O/c1-18(2)24(25-29-30-31-33(25)27(4,5)6)32(16-20-10-8-7-9-11-20)17-22-15-21-13-12-19(3)14-23(21)28-26(22)34/h7-15,18,24H,16-17H2,1-6H3,(H,28,34)/t24-/m1/s1.

What are the key properties of 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 458.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1436107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).