N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide

C25H25N3O5 — CID 164611140

IUPACN-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C25H25N3O5/c1-31-21-5-3-2-4-18(21)25(30)27-17-8-11-28(14-17)24(16-6-9-26-10-7-16)19-12-22-23(13-20(19)29)33-15-32-22/h2-7,9-10,12-13,17,24,29H,8,11,14-15H2,1H3,(H,27,30)/t17-,24?/m1/s1
InChIKeyUKDAQLVUPFYTOR-BPNWFJGMSA-N
MW447.49 g/mol
LogP3.12
Rot. Bonds6

About N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide

N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide (PubChem CID 164611140) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide
PubChem CID164611140
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C25H25N3O5/c1-31-21-5-3-2-4-18(21)25(30)27-17-8-11-28(14-17)24(16-6-9-26-10-7-16)19-12-22-23(13-20(19)29)33-15-32-22/h2-7,9-10,12-13,17,24,29H,8,11,14-15H2,1H3,(H,27,30)/t17-,24?/m1/s1
InChIKeyUKDAQLVUPFYTOR-BPNWFJGMSA-N
XLogP3.12
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The IUPAC name of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide (CID 164611140) is N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The InChIKey is UKDAQLVUPFYTOR-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-31-21-5-3-2-4-18(21)25(30)27-17-8-11-28(14-17)24(16-6-9-26-10-7-16)19-12-22-23(13-20(19)29)33-15-32-22/h2-7,9-10,12-13,17,24,29H,8,11,14-15H2,1H3,(H,27,30)/t17-,24?/m1/s1.
What are the key properties of N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide?
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide has a molecular weight of 447.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 164611140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).