3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C25H28N6O6 — CID 3199102

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C25H28N6O6/c1-33-7-6-31-24(27-28-29-31)14-30(12-16-4-5-20-23(8-16)37-15-36-20)13-18-9-17-10-21(34-2)22(35-3)11-19(17)26-25(18)32/h4-5,8-11H,6-7,12-15H2,1-3H3,(H,26,32)
InChIKeyFMRWHNFZUIYRFT-UHFFFAOYSA-N
MW508.54 g/mol
LogP2.11
Rot. Bonds11

About 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3199102) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID3199102
Molecular FormulaC25H28N6O6
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C25H28N6O6/c1-33-7-6-31-24(27-28-29-31)14-30(12-16-4-5-20-23(8-16)37-15-36-20)13-18-9-17-10-21(34-2)22(35-3)11-19(17)26-25(18)32/h4-5,8-11H,6-7,12-15H2,1-3H3,(H,26,32)
InChIKeyFMRWHNFZUIYRFT-UHFFFAOYSA-N
XLogP2.11
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3868413
3-[[furan-2-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199103
7-[[furan-2-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3213030
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
8-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199151
7-methoxy-3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3199047
6,7-dimethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 1464290
7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1430217
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
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
7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200603

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3199102) is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is FMRWHNFZUIYRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6/c1-33-7-6-31-24(27-28-29-31)14-30(12-16-4-5-20-23(8-16)37-15-36-20)13-18-9-17-10-21(34-2)22(35-3)11-19(17)26-25(18)32/h4-5,8-11H,6-7,12-15H2,1-3H3,(H,26,32).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 508.54 g/mol, XLogP of 2.11, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).