3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C26H30N6O3 — CID 1171369

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O3/c1-16-8-17(2)20-11-19(25(33)27-21(20)9-16)13-31(14-24-28-29-30-32(24)26(3,4)5)12-18-6-7-22-23(10-18)35-15-34-22/h6-11H,12-15H2,1-5H3,(H,27,33)
InChIKeySLLASMWECHCDRH-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.82
Rot. Bonds6

About 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171369) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1171369
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O3/c1-16-8-17(2)20-11-19(25(33)27-21(20)9-16)13-31(14-24-28-29-30-32(24)26(3,4)5)12-18-6-7-22-23(10-18)35-15-34-22/h6-11H,12-15H2,1-5H3,(H,27,33)
InChIKeySLLASMWECHCDRH-UHFFFAOYSA-N
XLogP3.82
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 23941628
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171586
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200452
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171692
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1464110
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170556
5,7-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171381
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171385
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463855
3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199241
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200486

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1171369) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is SLLASMWECHCDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-8-17(2)20-11-19(25(33)27-21(20)9-16)13-31(14-24-28-29-30-32(24)26(3,4)5)12-18-6-7-22-23(10-18)35-15-34-22/h6-11H,12-15H2,1-5H3,(H,27,33).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 474.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).