(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H23N3O3 — CID 36758529

IUPAC(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-14-19(26-17-7-3-2-6-16(17)25-14)20(24)22-13-15-8-9-21-18(12-15)23-10-4-5-11-23/h2-3,6-9,12,14,19H,4-5,10-11,13H2,1H3,(H,22,24)/t14-,19-/m0/s1
InChIKeyNRBLYRDZXYSDQF-LIRRHRJNSA-N
MW353.42 g/mol
LogP2.53
Rot. Bonds4

About (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 36758529) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID36758529
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-14-19(26-17-7-3-2-6-16(17)25-14)20(24)22-13-15-8-9-21-18(12-15)23-10-4-5-11-23/h2-3,6-9,12,14,19H,4-5,10-11,13H2,1H3,(H,22,24)/t14-,19-/m0/s1
InChIKeyNRBLYRDZXYSDQF-LIRRHRJNSA-N
XLogP2.53
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-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

2-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55749921
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698339
(3R)-1-methyl-5-oxo-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 97311922
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119841583
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119841536
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-6-phenylmorpholine-4-carboxamide
CID 86898973
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111764757
4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
3-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119841355
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227
2-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 119946403
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 36758529) is (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NRBLYRDZXYSDQF-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-19(26-17-7-3-2-6-16(17)25-14)20(24)22-13-15-8-9-21-18(12-15)23-10-4-5-11-23/h2-3,6-9,12,14,19H,4-5,10-11,13H2,1H3,(H,22,24)/t14-,19-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 36758529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).