N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

C22H25N3O4 — CID 164612449

IUPACN-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1
InChIInChI=1S/C22H25N3O4/c26-18-10-20-19(28-13-29-20)9-17(18)21(15-3-6-23-7-4-15)25-8-5-14(12-25)11-24-22(27)16-1-2-16/h3-4,6-7,9-10,14,16,21,26H,1-2,5,8,11-13H2,(H,24,27)/t14-,21?/m0/s1
InChIKeyGEIMTWCIADEKRW-YXWRBFHGSA-N
MW395.46 g/mol
LogP2.45
Rot. Bonds6

About N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 164612449) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID164612449
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1
InChIInChI=1S/C22H25N3O4/c26-18-10-20-19(28-13-29-20)9-17(18)21(15-3-6-23-7-4-15)25-8-5-14(12-25)11-24-22(27)16-1-2-16/h3-4,6-7,9-10,14,16,21,26H,1-2,5,8,11-13H2,(H,24,27)/t14-,21?/m0/s1
InChIKeyGEIMTWCIADEKRW-YXWRBFHGSA-N
XLogP2.45
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide
CID 164611025
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
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 N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide (CID 164612449) is N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is O=C(NC[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1.
What is the InChIKey of N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is GEIMTWCIADEKRW-YXWRBFHGSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-18-10-20-19(28-13-29-20)9-17(18)21(15-3-6-23-7-4-15)25-8-5-14(12-25)11-24-22(27)16-1-2-16/h3-4,6-7,9-10,14,16,21,26H,1-2,5,8,11-13H2,(H,24,27)/t14-,21?/m0/s1.
What are the key properties of N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 164612449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).