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

C27H34N6O — CID 1437063

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

3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1437063) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 1437063
• Molecular Formula: C27H34N6O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.28
• IUPAC Name: 3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
• InChI: InChI=1S/C27H34N6O/c1-6-10-24(25-29-30-31-33(25)27(3,4)5)32(17-20-11-8-7-9-12-20)18-22-16-21-14-13-19(2)15-23(21)28-26(22)34/h7-9,11-16,24H,6,10,17-18H2,1-5H3,(H,28,34)/t24-/m0/s1
• InChIKey: RTUNMFJPSMWLEL-DEOSSOPVSA-N
• XLogP: 5.12
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1437063) is 3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O.

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

The InChIKey is RTUNMFJPSMWLEL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O/c1-6-10-24(25-29-30-31-33(25)27(3,4)5)32(17-20-11-8-7-9-12-20)18-22-16-21-14-13-19(2)15-23(21)28-26(22)34/h7-9,11-16,24H,6,10,17-18H2,1-5H3,(H,28,34)/t24-/m0/s1.

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

3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 458.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1437063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).