N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide

C31H30N4O4S — CID 57095544

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C(CCN(C(=O)c1cscc1NC(=O)c1ccc(C)nc1)c1ccccc1)=NCC2
InChIInChI=1S/C31H30N4O4S/c1-20-9-10-22(17-33-20)30(36)34-27-19-40-18-25(27)31(37)35(23-7-5-4-6-8-23)14-12-26-24-16-29(39-3)28(38-2)15-21(24)11-13-32-26/h4-10,15-19H,11-14H2,1-3H3,(H,34,36)
InChIKeyRYDXUILBZOOHLC-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.80
Rot. Bonds9

About N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide (PubChem CID 57095544) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
PubChem CID57095544
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C(CCN(C(=O)c1cscc1NC(=O)c1ccc(C)nc1)c1ccccc1)=NCC2
InChIInChI=1S/C31H30N4O4S/c1-20-9-10-22(17-33-20)30(36)34-27-19-40-18-25(27)31(37)35(23-7-5-4-6-8-23)14-12-26-24-16-29(39-3)28(38-2)15-21(24)11-13-32-26/h4-10,15-19H,11-14H2,1-3H3,(H,34,36)
InChIKeyRYDXUILBZOOHLC-UHFFFAOYSA-N
XLogP5.80
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-{[benzylcarbamoyl-(3,4-dimethoxy-phenyl)-methyl]-pyridin-3-ylmethyl-amide}
CID 3185547
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 3516753
6,7-dimethoxy-4-(3-pyridin-2-ylphenyl)-3-thiophen-2-yl-1H-quinolin-2-one
CID 50915469
[7-[(3,4-dimethoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-(1-ethylindol-3-yl)methanone
CID 60168601
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-({4-oxo-3-[(pyridin-2-YL)methyl]-3H,4H-thieno[3,2-D]pyrimidin-2-YL}sulfanyl)acetamide
CID 4589215
2-amino-4-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 71009753
3-amino-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N,5-N-dimethyl-6-propylthieno[2,3-b]pyridine-2,5-dicarboxamide
CID 163649770
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
CID 1882360
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 2812039
Thiophene-2-carboxylic acid ({[tert-butylcarbamoyl-(3,4-dimethoxy-phenyl)-methyl]-pyridin-3-yl-carbamoyl}-methyl)-amide
CID 3215785
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-6-(thiophen-2-YL)pyridine-3-carboxamide
CID 53149834
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-3-carboxamide
CID 171353935

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide (CID 57095544) is N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide is COc1cc2c(cc1OC)C(CCN(C(=O)c1cscc1NC(=O)c1ccc(C)nc1)c1ccccc1)=NCC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is RYDXUILBZOOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-20-9-10-22(17-33-20)30(36)34-27-19-40-18-25(27)31(37)35(23-7-5-4-6-8-23)14-12-26-24-16-29(39-3)28(38-2)15-21(24)11-13-32-26/h4-10,15-19H,11-14H2,1-3H3,(H,34,36).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethyl-phenylcarbamoyl]thiophen-3-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 57095544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).