(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H28N2O2S — CID 92701135

IUPAC(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C26H28N2O2S/c1-18(2)17-28-24(22-13-8-16-31-22)23(20-11-6-7-12-21(20)26(28)30)25(29)27-15-14-19-9-4-3-5-10-19/h3-13,16,18,23-24H,14-15,17H2,1-2H3,(H,27,29)/t23-,24-/m1/s1
InChIKeyDFMAAJACOREPDT-DNQXCXABSA-N
MW432.59 g/mol
LogP5.04
Rot. Bonds7

About (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92701135) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92701135
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C26H28N2O2S/c1-18(2)17-28-24(22-13-8-16-31-22)23(20-11-6-7-12-21(20)26(28)30)25(29)27-15-14-19-9-4-3-5-10-19/h3-13,16,18,23-24H,14-15,17H2,1-2H3,(H,27,29)/t23-,24-/m1/s1
InChIKeyDFMAAJACOREPDT-DNQXCXABSA-N
XLogP5.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549244
2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549325
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549385
2-(2-methylpropyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549295
(3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98248449
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22549297
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549373
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67369121
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701141
(3R,4S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704691

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92701135) is (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccc2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DFMAAJACOREPDT-DNQXCXABSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-18(2)17-28-24(22-13-8-16-31-22)23(20-11-6-7-12-21(20)26(28)30)25(29)27-15-14-19-9-4-3-5-10-19/h3-13,16,18,23-24H,14-15,17H2,1-2H3,(H,27,29)/t23-,24-/m1/s1.
What are the key properties of (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92701135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).