3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C24H28N6O — CID 1170556

IUPAC3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C(C)(C)C)cc2c1
InChIInChI=1S/C24H28N6O/c1-17-10-11-21-19(12-17)13-20(23(31)25-21)15-29(14-18-8-6-5-7-9-18)16-22-26-27-28-30(22)24(2,3)4/h5-13H,14-16H2,1-4H3,(H,25,31)
InChIKeyCQKYMQFUJYCSBT-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.78
Rot. Bonds6

About 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1170556) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1170556
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C(C)(C)C)cc2c1
InChIInChI=1S/C24H28N6O/c1-17-10-11-21-19(12-17)13-20(23(31)25-21)15-29(14-18-8-6-5-7-9-18)16-22-26-27-28-30(22)24(2,3)4/h5-13H,14-16H2,1-4H3,(H,25,31)
InChIKeyCQKYMQFUJYCSBT-UHFFFAOYSA-N
XLogP3.78
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200452
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636
3-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170562
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200453
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1171472
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 23941628
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170678
3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200605
3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170561
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825
6-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171585
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170793

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1170556) is 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C(C)(C)C)cc2c1.
What is the InChIKey of 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is CQKYMQFUJYCSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-17-10-11-21-19(12-17)13-20(23(31)25-21)15-29(14-18-8-6-5-7-9-18)16-22-26-27-28-30(22)24(2,3)4/h5-13H,14-16H2,1-4H3,(H,25,31).
What are the key properties of 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 416.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).