(3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C15H17N3O3 — CID 104896639

IUPAC(3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN1C(=O)CC(NC(=O)[C@@H]2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C15H17N3O3/c1-18-13(19)7-12(15(18)21)17-14(20)11-6-9-4-2-3-5-10(9)8-16-11/h2-5,11-12,16H,6-8H2,1H3,(H,17,20)/t11-,12?/m0/s1
InChIKeyVRFLHUXUHQFRNF-PXYINDEMSA-N
MW287.32 g/mol
LogP-0.43
Rot. Bonds2

About (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896639) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896639
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN1C(=O)CC(NC(=O)[C@@H]2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C15H17N3O3/c1-18-13(19)7-12(15(18)21)17-14(20)11-6-9-4-2-3-5-10(9)8-16-11/h2-5,11-12,16H,6-8H2,1H3,(H,17,20)/t11-,12?/m0/s1
InChIKeyVRFLHUXUHQFRNF-PXYINDEMSA-N
XLogP-0.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106255764
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxamide
CID 79354422
(3R)-N-[(4R)-3-oxo-1,2-oxazolidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 79524266
(3S)-N-(1-acetylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 97311671
N-(2-oxopiperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119307988
N-(2,3-dimethylcyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 64907413
N-(5-oxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106187443
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75064302
(3R)-N',N'-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 83021398
(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103287323
N-[(1R,2R)-2-hydroxycyclohexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107221971
N-(2,3-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43185707

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896639) is (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN1C(=O)CC(NC(=O)[C@@H]2Cc3ccccc3CN2)C1=O.
What is the InChIKey of (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is VRFLHUXUHQFRNF-PXYINDEMSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-18-13(19)7-12(15(18)21)17-14(20)11-6-9-4-2-3-5-10(9)8-16-11/h2-5,11-12,16H,6-8H2,1H3,(H,17,20)/t11-,12?/m0/s1.
What are the key properties of (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 287.32 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).