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

C27H37N3O2S — CID 98471067

IUPAC(3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCC[C@H](C)C2)[C@@H]1c1cccs1
InChIInChI=1S/C27H37N3O2S/c1-19(2)17-30-25(23-12-7-16-33-23)24(21-10-4-5-11-22(21)27(30)32)26(31)28-13-8-15-29-14-6-9-20(3)18-29/h4-5,7,10-12,16,19-20,24-25H,6,8-9,13-15,17-18H2,1-3H3,(H,28,31)/t20-,24-,25-/m0/s1
InChIKeyLIGYPBGXMHTTCT-OPXMRZJTSA-N
MW467.68 g/mol
LogP4.92
Rot. Bonds8

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

(3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98471067) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID98471067
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC Name(3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCC[C@H](C)C2)[C@@H]1c1cccs1
InChIInChI=1S/C27H37N3O2S/c1-19(2)17-30-25(23-12-7-16-33-23)24(21-10-4-5-11-22(21)27(30)32)26(31)28-13-8-15-29-14-6-9-20(3)18-29/h4-5,7,10-12,16,19-20,24-25H,6,8-9,13-15,17-18H2,1-3H3,(H,28,31)/t20-,24-,25-/m0/s1
InChIKeyLIGYPBGXMHTTCT-OPXMRZJTSA-N
XLogP4.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98471017
(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
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549271
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701141
(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
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
2-(2-methylpropyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549295
(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,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704652
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (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) is (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCC[C@H](C)C2)[C@@H]1c1cccs1.
What is the InChIKey of (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LIGYPBGXMHTTCT-OPXMRZJTSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-19(2)17-30-25(23-12-7-16-33-23)24(21-10-4-5-11-22(21)27(30)32)26(31)28-13-8-15-29-14-6-9-20(3)18-29/h4-5,7,10-12,16,19-20,24-25H,6,8-9,13-15,17-18H2,1-3H3,(H,28,31)/t20-,24-,25-/m0/s1.
What are the key properties of (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 467.68 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98471067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).