(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide

C21H23N3O4 — CID 164611025

IUPAC(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C21H23N3O4/c25-17-10-19-18(27-12-28-19)9-16(17)20(13-3-6-22-7-4-13)24-8-5-14(11-24)21(26)23-15-1-2-15/h3-4,6-7,9-10,14-15,20,25H,1-2,5,8,11-12H2,(H,23,26)/t14-,20?/m1/s1
InChIKeySDATXUHLRXROQB-QMRFKDRMSA-N
MW381.43 g/mol
LogP2.21
Rot. Bonds5

About (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide

(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide (PubChem CID 164611025) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide
PubChem CID164611025
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C21H23N3O4/c25-17-10-19-18(27-12-28-19)9-16(17)20(13-3-6-22-7-4-13)24-8-5-14(11-24)21(26)23-15-1-2-15/h3-4,6-7,9-10,14-15,20,25H,1-2,5,8,11-12H2,(H,23,26)/t14-,20?/m1/s1
InChIKeySDATXUHLRXROQB-QMRFKDRMSA-N
XLogP2.21
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

6-[1,3-Benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 339889
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608793
2-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608971
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 164610625
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 164611140
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612176
1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea
CID 164612272
N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 164612449
tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164612485
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612784
4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164613968
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164614012

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide (CID 164611025) is (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide is O=C(NC1CC1)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide?
The InChIKey is SDATXUHLRXROQB-QMRFKDRMSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-17-10-19-18(27-12-28-19)9-16(17)20(13-3-6-22-7-4-13)24-8-5-14(11-24)21(26)23-15-1-2-15/h3-4,6-7,9-10,14-15,20,25H,1-2,5,8,11-12H2,(H,23,26)/t14-,20?/m1/s1.
What are the key properties of (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide?
(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 164611025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).