N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide

C28H29N3O5S — CID 26336566

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3sccc3C)cc12
InChIInChI=1S/C28H29N3O5S/c1-17-10-11-37-26(17)28(32)31(14-18-6-7-22-24(12-18)36-16-35-22)15-19-13-20-21(33-4)8-9-23(34-5)25(20)29-27(19)30(2)3/h6-13H,14-16H2,1-5H3
InChIKeyUYTPMKUTUFVDGS-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.26
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide (PubChem CID 26336566) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide
PubChem CID26336566
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3sccc3C)cc12
InChIInChI=1S/C28H29N3O5S/c1-17-10-11-37-26(17)28(32)31(14-18-6-7-22-24(12-18)36-16-35-22)15-19-13-20-21(33-4)8-9-23(34-5)25(20)29-27(19)30(2)3/h6-13H,14-16H2,1-5H3
InChIKeyUYTPMKUTUFVDGS-UHFFFAOYSA-N
XLogP5.26
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide
CID 26397490
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 26330353
4-acetamido-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 118758559
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 45249608
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 28640566
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55414327
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide
CID 42460475
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 45204175
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide
CID 28641198
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-(2-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 26397869

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide (CID 26336566) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide is COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3sccc3C)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide?
The InChIKey is UYTPMKUTUFVDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-17-10-11-37-26(17)28(32)31(14-18-6-7-22-24(12-18)36-16-35-22)15-19-13-20-21(33-4)8-9-23(34-5)25(20)29-27(19)30(2)3/h6-13H,14-16H2,1-5H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 26336566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).