(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide

C23H26N3O4+ — CID 11876666

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1
InChIInChI=1S/C23H25N3O4/c27-22(25-17-7-8-20-21(13-17)30-11-10-29-20)19-6-3-9-26(19)23(28)18-12-15-4-1-2-5-16(15)14-24-18/h1-2,4-5,7-8,13,18-19,24H,3,6,9-12,14H2,(H,25,27)/p+1/t18-,19-/m0/s1
InChIKeyBQPDFKRISBYVCV-OALUTQOASA-O
MW408.48 g/mol
LogP1.08
Rot. Bonds3

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 11876666) has the molecular formula C23H26N3O4+ and a molecular weight of 408.48 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID11876666
Molecular FormulaC23H26N3O4+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1
InChIInChI=1S/C23H25N3O4/c27-22(25-17-7-8-20-21(13-17)30-11-10-29-20)19-6-3-9-26(19)23(28)18-12-15-4-1-2-5-16(15)14-24-18/h1-2,4-5,7-8,13,18-19,24H,3,6,9-12,14H2,(H,25,27)/p+1/t18-,19-/m0/s1
InChIKeyBQPDFKRISBYVCV-OALUTQOASA-O
XLogP1.08
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295
(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
CID 7094974
(3S)-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7581605
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 42941692
(2R)-1-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-2-carboxamide
CID 92710254
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3378356
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40619457
(2R)-2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 1468785
2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 649014
(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7553470
2-N-(1,3-benzodioxol-5-yl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 646276

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is BQPDFKRISBYVCV-OALUTQOASA-O. The full InChI is InChI=1S/C23H25N3O4/c27-22(25-17-7-8-20-21(13-17)30-11-10-29-20)19-6-3-9-26(19)23(28)18-12-15-4-1-2-5-16(15)14-24-18/h1-2,4-5,7-8,13,18-19,24H,3,6,9-12,14H2,(H,25,27)/p+1/t18-,19-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11876666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).