N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid

C41H41N5O5S — CID 157186369

IUPACN-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid
SMILESCN(C(=O)c1cc2ccccc2cn1)C(C)(C)C.COc1cc2c(cc1-c1cccc(C(=O)N(C)C)c1)-c1c(-c3cccs3)nc(C(=O)O)n1CC2
InChIInChI=1S/C26H23N3O4S.C15H18N2O/c1-28(2)25(30)17-7-4-6-15(12-17)18-14-19-16(13-20(18)33-3)9-10-29-23(19)22(21-8-5-11-34-21)27-24(29)26(31)32;1-15(2,3)17(4)14(18)13-9-11-7-5-6-8-12(11)10-16-13/h4-8,11-14H,9-10H2,1-3H3,(H,31,32);5-10H,1-4H3
InChIKeyAPDYYGWUIBHGIM-UHFFFAOYSA-N
MW715.88 g/mol
LogP8.02
Rot. Bonds6

About N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid

N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid (PubChem CID 157186369) has the molecular formula C41H41N5O5S and a molecular weight of 715.88 g/mol. Its IUPAC name is N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound NameN-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid
PubChem CID157186369
Molecular FormulaC41H41N5O5S
Molecular Weight715.88 g/mol
Exact Mass715.28
IUPAC NameN-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid
SMILESCN(C(=O)c1cc2ccccc2cn1)C(C)(C)C.COc1cc2c(cc1-c1cccc(C(=O)N(C)C)c1)-c1c(-c3cccs3)nc(C(=O)O)n1CC2
InChIInChI=1S/C26H23N3O4S.C15H18N2O/c1-28(2)25(30)17-7-4-6-15(12-17)18-14-19-16(13-20(18)33-3)9-10-29-23(19)22(21-8-5-11-34-21)27-24(29)26(31)32;1-15(2,3)17(4)14(18)13-9-11-7-5-6-8-12(11)10-16-13/h4-8,11-14H,9-10H2,1-3H3,(H,31,32);5-10H,1-4H3
InChIKeyAPDYYGWUIBHGIM-UHFFFAOYSA-N
XLogP8.02
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[2-(3-Methoxyphenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 45970415
N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67529830
tert-butyl-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophene-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
CID 166709627
tert-butyl 6-[7-[4-fluoro-2-[(E)-2-methoxyethenoxy]phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169134117
tert-butyl 6-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169791711
1-{[6-(1-Benzothiophen-2-YL)-2-(4-methoxyphenyl)imidazo[1,2-A]pyridin-3-YL]methyl}-4-(3-fluorobenzoyl)piperazine
CID 83275116
1-{[6-(1-Benzothiophen-2-YL)-2-(4-methoxyphenyl)imidazo[1,2-A]pyridin-3-YL]methyl}-4-(4-fluorobenzoyl)piperazine
CID 83275120
1-{[6-(1-Benzothiophen-2-YL)-2-(4-methoxyphenyl)imidazo[1,2-A]pyridin-3-YL]methyl}-4-[4-(trifluoromethyl)benzoyl]piperazine
CID 83275122
1-{[6-(1-Benzothiophen-2-YL)-2-(4-methoxyphenyl)imidazo[1,2-A]pyridin-3-YL]methyl}-4-(2-fluorobenzoyl)piperazine
CID 83275133
9-tert-butyl-3-methoxy-2-pyrazin-2-yl-15-(2-thienyl)-5,6,9,10,11,12-hexahydro[1,5]oxazonino[8',7':4,5]pyrrolo[2,1-a]isoquinolin-8(14H)-one
CID 58124905
Ethyl 8-methoxy-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxylate
CID 59626635
N-tert-butyl-8-methoxy-N-methyl-9-(2-methylprop-1-enyl)-1-thiophen-2-ylimidazo[5,1-a]isoquinoline-3-carboxamide
CID 59626637

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid (CID 157186369) is N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid is CN(C(=O)c1cc2ccccc2cn1)C(C)(C)C.COc1cc2c(cc1-c1cccc(C(=O)N(C)C)c1)-c1c(-c3cccs3)nc(C(=O)O)n1CC2.
What is the InChIKey of N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is APDYYGWUIBHGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S.C15H18N2O/c1-28(2)25(30)17-7-4-6-15(12-17)18-14-19-16(13-20(18)33-3)9-10-29-23(19)22(21-8-5-11-34-21)27-24(29)26(31)32;1-15(2,3)17(4)14(18)13-9-11-7-5-6-8-12(11)10-16-13/h4-8,11-14H,9-10H2,1-3H3,(H,31,32);5-10H,1-4H3.
What are the key properties of N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid?
N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 715.88 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-methylisoquinoline-3-carboxamide;9-[3-(dimethylcarbamoyl)phenyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 157186369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).