N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H26N2O4S — CID 67367559

IUPACN-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC3CCCO3)C2c2cccs2)c1
InChIInChI=1S/C26H26N2O4S/c1-31-18-8-4-7-17(15-18)27-25(29)23-20-10-2-3-11-21(20)26(30)28(16-19-9-5-13-32-19)24(23)22-12-6-14-33-22/h2-4,6-8,10-12,14-15,19,23-24H,5,9,13,16H2,1H3,(H,27,29)
InChIKeyBCVQRNIFWXGIDZ-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.86
Rot. Bonds6

About N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 67367559) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID67367559
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC3CCCO3)C2c2cccs2)c1
InChIInChI=1S/C26H26N2O4S/c1-31-18-8-4-7-17(15-18)27-25(29)23-20-10-2-3-11-21(20)26(30)28(16-19-9-5-13-32-19)24(23)22-12-6-14-33-22/h2-4,6-8,10-12,14-15,19,23-24H,5,9,13,16H2,1H3,(H,27,29)
InChIKeyBCVQRNIFWXGIDZ-UHFFFAOYSA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl]-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;methyl 2-[4-[(3-methoxyphenyl)carbamoyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-2-yl]acetate
CID 87373842
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-7-nitro-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46208576
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217898
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217897
2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67366616
2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373459
(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92686566
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422336
N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621354
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 67367559) is N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC3CCCO3)C2c2cccs2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BCVQRNIFWXGIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-31-18-8-4-7-17(15-18)27-25(29)23-20-10-2-3-11-21(20)26(30)28(16-19-9-5-13-32-19)24(23)22-12-6-14-33-22/h2-4,6-8,10-12,14-15,19,23-24H,5,9,13,16H2,1H3,(H,27,29).
What are the key properties of N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 67367559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).