3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C26H30N6O4 — CID 1171586

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C26H30N6O4/c1-5-26(2,3)32-24(28-29-30-32)15-31(13-17-6-9-22-23(10-17)36-16-35-22)14-19-11-18-12-20(34-4)7-8-21(18)27-25(19)33/h6-12H,5,13-16H2,1-4H3,(H,27,33)
InChIKeyNVIBXTCSTACFOG-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.60
Rot. Bonds9

About 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1171586) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID1171586
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C26H30N6O4/c1-5-26(2,3)32-24(28-29-30-32)15-31(13-17-6-9-22-23(10-17)36-16-35-22)14-19-11-18-12-20(34-4)7-8-21(18)27-25(19)33/h6-12H,5,13-16H2,1-4H3,(H,27,33)
InChIKeyNVIBXTCSTACFOG-UHFFFAOYSA-N
XLogP3.60
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

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
6-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171585
7-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171486
ethyl 2-[5-[[1,3-benzodioxol-5-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1171668
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171592
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170678
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171762
3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464255
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3186321
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200453
7-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3213032
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170742

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 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) is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is NVIBXTCSTACFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-5-26(2,3)32-24(28-29-30-32)15-31(13-17-6-9-22-23(10-17)36-16-35-22)14-19-11-18-12-20(34-4)7-8-21(18)27-25(19)33/h6-12H,5,13-16H2,1-4H3,(H,27,33).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 490.56 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1171586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).