(1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C20H17Cl2N3O4 — CID 171677364

IUPAC(1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(Nc1cccc2c1OCCO2)C1[C@H]2CN(C(=O)c3c(Cl)cncc3Cl)C[C@H]12
InChIInChI=1S/C20H17Cl2N3O4/c21-12-6-23-7-13(22)17(12)20(27)25-8-10-11(9-25)16(10)19(26)24-14-2-1-3-15-18(14)29-5-4-28-15/h1-3,6-7,10-11,16H,4-5,8-9H2,(H,24,26)/t10-,11-/m0/s1
InChIKeyGFSOWNDFPOLLBJ-QWRGUYRKSA-N
MW434.28 g/mol
LogP3.12
Rot. Bonds3

About (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 171677364) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID171677364
Molecular FormulaC20H17Cl2N3O4
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Name(1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(Nc1cccc2c1OCCO2)C1[C@H]2CN(C(=O)c3c(Cl)cncc3Cl)C[C@H]12
InChIInChI=1S/C20H17Cl2N3O4/c21-12-6-23-7-13(22)17(12)20(27)25-8-10-11(9-25)16(10)19(26)24-14-2-1-3-15-18(14)29-5-4-28-15/h1-3,6-7,10-11,16H,4-5,8-9H2,(H,24,26)/t10-,11-/m0/s1
InChIKeyGFSOWNDFPOLLBJ-QWRGUYRKSA-N
XLogP3.12
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 171677364) is (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is O=C(Nc1cccc2c1OCCO2)C1[C@H]2CN(C(=O)c3c(Cl)cncc3Cl)C[C@H]12.
What is the InChIKey of (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is GFSOWNDFPOLLBJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c21-12-6-23-7-13(22)17(12)20(27)25-8-10-11(9-25)16(10)19(26)24-14-2-1-3-15-18(14)29-5-4-28-15/h1-3,6-7,10-11,16H,4-5,8-9H2,(H,24,26)/t10-,11-/m0/s1.
What are the key properties of (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 434.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(3,5-dichloropyridine-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 171677364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).