(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H23N3O3S — CID 39964905

IUPAC(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H23N3O3S/c22-19(25)17-12-15-4-1-2-5-16(15)13-24(17)20(26)14-7-9-23(10-8-14)21(27)18-6-3-11-28-18/h1-6,11,14,17H,7-10,12-13H2,(H2,22,25)/t17-/m1/s1
InChIKeyCPINDDUUALJXBL-QGZVFWFLSA-N
MW397.50 g/mol
LogP2.04
Rot. Bonds3

About (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 39964905) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID39964905
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H23N3O3S/c22-19(25)17-12-15-4-1-2-5-16(15)13-24(17)20(26)14-7-9-23(10-8-14)21(27)18-6-3-11-28-18/h1-6,11,14,17H,7-10,12-13H2,(H2,22,25)/t17-/m1/s1
InChIKeyCPINDDUUALJXBL-QGZVFWFLSA-N
XLogP2.04
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39952355
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27260871
3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90511006
(2-methylpiperidin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 17224089
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[(2R)-2-ethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27244606
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27261466
N-phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075464
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55806549
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 8732831
[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 167694651

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 39964905) is (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CPINDDUUALJXBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-19(25)17-12-15-4-1-2-5-16(15)13-24(17)20(26)14-7-9-23(10-8-14)21(27)18-6-3-11-28-18/h1-6,11,14,17H,7-10,12-13H2,(H2,22,25)/t17-/m1/s1.
What are the key properties of (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 39964905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).