3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C27H32N6O — CID 40581756

About 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 40581756) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40581756
• Molecular Formula: C27H32N6O
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.26
• IUPAC Name: 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCCc2ccccc21
• InChI: InChI=1S/C27H32N6O/c1-6-27(4,5)33-25(29-30-31-33)24(32-15-9-11-19-10-7-8-12-22(19)32)21-16-20-17(2)13-14-18(3)23(20)28-26(21)34/h7-8,10,12-14,16,24H,6,9,11,15H2,1-5H3,(H,28,34)/t24-/m0/s1
• InChIKey: NGCCQXMSDOSFHJ-DEOSSOPVSA-N
• XLogP: 4.82
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 40581756) is 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCCc2ccccc21.

What is the InChIKey of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is NGCCQXMSDOSFHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N6O/c1-6-27(4,5)33-25(29-30-31-33)24(32-15-9-11-19-10-7-8-12-22(19)32)21-16-20-17(2)13-14-18(3)23(20)28-26(21)34/h7-8,10,12-14,16,24H,6,9,11,15H2,1-5H3,(H,28,34)/t24-/m0/s1.

What are the key properties of 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40581756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).