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

C24H31N3O2S — CID 155518765

IUPAC(3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC2CCN(C)CC2)[C@H]1c1cccs1
InChIInChI=1S/C24H31N3O2S/c1-16(2)15-27-22(20-9-6-14-30-20)21(18-7-4-5-8-19(18)24(27)29)23(28)25-17-10-12-26(3)13-11-17/h4-9,14,16-17,21-22H,10-13,15H2,1-3H3,(H,25,28)/t21-,22+/m0/s1
InChIKeySTLFLUMNGVASTN-FCHUYYIVSA-N
MW425.60 g/mol
LogP3.90
Rot. Bonds5

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

(3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155518765) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155518765
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name(3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC2CCN(C)CC2)[C@H]1c1cccs1
InChIInChI=1S/C24H31N3O2S/c1-16(2)15-27-22(20-9-6-14-30-20)21(18-7-4-5-8-19(18)24(27)29)23(28)25-17-10-12-26(3)13-11-17/h4-9,14,16-17,21-22H,10-13,15H2,1-3H3,(H,25,28)/t21-,22+/m0/s1
InChIKeySTLFLUMNGVASTN-FCHUYYIVSA-N
XLogP3.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155518765) is (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC2CCN(C)CC2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is STLFLUMNGVASTN-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-16(2)15-27-22(20-9-6-14-30-20)21(18-7-4-5-8-19(18)24(27)29)23(28)25-17-10-12-26(3)13-11-17/h4-9,14,16-17,21-22H,10-13,15H2,1-3H3,(H,25,28)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155518765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).