(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide

C20H24N3O3+ — CID 7094974

IUPAC(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1
InChIInChI=1S/C20H23N3O3/c24-19(22-13-16-7-4-10-26-16)18-8-3-9-23(18)20(25)17-11-14-5-1-2-6-15(14)12-21-17/h1-2,4-7,10,17-18,21H,3,8-9,11-13H2,(H,22,24)/p+1/t17-,18+/m0/s1
InChIKeyXYCMDFUIMUCXTH-ZWKOTPCHSA-O
MW354.43 g/mol
LogP0.58
Rot. Bonds4

About (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 7094974) has the molecular formula C20H24N3O3+ and a molecular weight of 354.43 g/mol. Its IUPAC name is (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID7094974
Molecular FormulaC20H24N3O3+
Molecular Weight354.43 g/mol
Exact Mass354.18
IUPAC Name(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1
InChIInChI=1S/C20H23N3O3/c24-19(22-13-16-7-4-10-26-16)18-8-3-9-23(18)20(25)17-11-14-5-1-2-6-15(14)12-21-17/h1-2,4-7,10,17-18,21H,3,8-9,11-13H2,(H,22,24)/p+1/t17-,18+/m0/s1
InChIKeyXYCMDFUIMUCXTH-ZWKOTPCHSA-O
XLogP0.58
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-(furan-2-ylmethyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 40958031
4-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672807
tert-butyl 3-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4912343
(2S)-N-(furan-2-ylmethyl)-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]pyrrolidine-2-carboxamide
CID 97016759
(2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide
CID 124841135
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
(2R)-N-(furan-2-ylmethyl)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 95148543
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
CID 11876666
1-(2-ethyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86847544
(2S)-1-N-(4-chlorophenyl)-2-N-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468967
(2S)-1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95292121
(2R)-2-N-(furan-2-ylmethyl)-1-N-(6-methoxy-3-pyridinyl)pyrrolidine-1,2-dicarboxamide
CID 95980236

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide (CID 7094974) is (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccco1)[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1.
What is the InChIKey of (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XYCMDFUIMUCXTH-ZWKOTPCHSA-O. The full InChI is InChI=1S/C20H23N3O3/c24-19(22-13-16-7-4-10-26-16)18-8-3-9-23(18)20(25)17-11-14-5-1-2-6-15(14)12-21-17/h1-2,4-7,10,17-18,21H,3,8-9,11-13H2,(H,22,24)/p+1/t17-,18+/m0/s1.
What are the key properties of (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7094974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).