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

C25H33N3O2S — CID 92701141

IUPAC(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCCCC2)[C@H]1c1cccs1
InChIInChI=1S/C25H33N3O2S/c1-18(2)17-28-23(21-11-8-16-31-21)22(19-9-4-5-10-20(19)25(28)30)24(29)26-12-15-27-13-6-3-7-14-27/h4-5,8-11,16,18,22-23H,3,6-7,12-15,17H2,1-2H3,(H,26,29)/t22-,23+/m0/s1
InChIKeyQORQFXBAUHNOLG-XZOQPEGZSA-N
MW439.63 g/mol
LogP4.29
Rot. Bonds7

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

(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92701141) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92701141
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCCCC2)[C@H]1c1cccs1
InChIInChI=1S/C25H33N3O2S/c1-18(2)17-28-23(21-11-8-16-31-21)22(19-9-4-5-10-20(19)25(28)30)24(29)26-12-15-27-13-6-3-7-14-27/h4-5,8-11,16,18,22-23H,3,6-7,12-15,17H2,1-2H3,(H,26,29)/t22-,23+/m0/s1
InChIKeyQORQFXBAUHNOLG-XZOQPEGZSA-N
XLogP4.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549373
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549370
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549271
(3S,4R)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98248532
(3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98471067
(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
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
(3S,4S)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704686
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
(3S,4S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686604
(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92704586
2-(2-methylpropyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549295

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92701141) is (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCCCC2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QORQFXBAUHNOLG-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-18(2)17-28-23(21-11-8-16-31-21)22(19-9-4-5-10-20(19)25(28)30)24(29)26-12-15-27-13-6-3-7-14-27/h4-5,8-11,16,18,22-23H,3,6-7,12-15,17H2,1-2H3,(H,26,29)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92701141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).