(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C25H26N2O3S — CID 93135594

IUPAC(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2cccs2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-30-16-15-27-23(18-8-3-2-4-9-18)22(20-11-5-6-12-21(20)25(27)29)24(28)26-14-13-19-10-7-17-31-19/h2-12,17,22-23H,13-16H2,1H3,(H,26,28)/t22-,23-/m0/s1
InChIKeySBHKVNWQVXYSJS-GOTSBHOMSA-N
MW434.56 g/mol
LogP4.03
Rot. Bonds8

About (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93135594) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93135594
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2cccs2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-30-16-15-27-23(18-8-3-2-4-9-18)22(20-11-5-6-12-21(20)25(27)29)24(28)26-14-13-19-10-7-17-31-19/h2-12,17,22-23H,13-16H2,1H3,(H,26,28)/t22-,23-/m0/s1
InChIKeySBHKVNWQVXYSJS-GOTSBHOMSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 42883093
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 15995298
2-(2-methoxyethyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549119
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
(3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686561
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549164
2-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549066
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549180

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 93135594) is (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2cccs2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SBHKVNWQVXYSJS-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-30-16-15-27-23(18-8-3-2-4-9-18)22(20-11-5-6-12-21(20)25(27)29)24(28)26-14-13-19-10-7-17-31-19/h2-12,17,22-23H,13-16H2,1H3,(H,26,28)/t22-,23-/m0/s1.
What are the key properties of (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93135594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).