(3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide

C25H25N3O4 — CID 126418465

IUPAC(3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCc2c1[nH]c1ccccc21)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H25N3O4/c29-23-11-16(13-28(23)12-15-8-9-21-22(10-15)32-14-31-21)25(30)27-20-7-3-5-18-17-4-1-2-6-19(17)26-24(18)20/h1-2,4,6,8-10,16,20,26H,3,5,7,11-14H2,(H,27,30)/t16-,20+/m0/s1
InChIKeyQCPCYFLQYBYLOM-OXJNMPFZSA-N
MW431.49 g/mol
LogP3.44
Rot. Bonds4

About (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide

(3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide (PubChem CID 126418465) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide
PubChem CID126418465
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCc2c1[nH]c1ccccc21)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H25N3O4/c29-23-11-16(13-28(23)12-15-8-9-21-22(10-15)32-14-31-21)25(30)27-20-7-3-5-18-17-4-1-2-6-19(17)26-24(18)20/h1-2,4,6,8-10,16,20,26H,3,5,7,11-14H2,(H,27,30)/t16-,20+/m0/s1
InChIKeyQCPCYFLQYBYLOM-OXJNMPFZSA-N
XLogP3.44
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-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

N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 11337242
N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]cyclopropanecarboxamide
CID 124879022
2-(1,3-benzodioxol-5-yloxy)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 126418545
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183908
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
CID 125123129
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97496764
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 86907349
N-(1,3-benzodioxol-5-ylmethyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 75465625
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42456274
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-methyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)quinoline-4-carboxamide
CID 75489945

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide (CID 126418465) is (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide is O=C(N[C@@H]1CCCc2c1[nH]c1ccccc21)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide?
The InChIKey is QCPCYFLQYBYLOM-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-23-11-16(13-28(23)12-15-8-9-21-22(10-15)32-14-31-21)25(30)27-20-7-3-5-18-17-4-1-2-6-19(17)26-24(18)20/h1-2,4,6,8-10,16,20,26H,3,5,7,11-14H2,(H,27,30)/t16-,20+/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide?
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126418465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).