cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide

C20H19N3O3 — CID 96526631

IUPACcis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#CCCN(C(=O)[C@H]1C[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O3/c21-6-2-8-23(15-4-5-18-19(11-15)26-10-9-25-18)20(24)17-12-16(17)14-3-1-7-22-13-14/h1,3-5,7,11,13,16-17H,2,8-10,12H2/t16-,17-/m0/s1
InChIKeyXUKHIMQOYRKYAT-IRXDYDNUSA-N
MW349.39 g/mol
LogP2.90
Rot. Bonds5

About cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide

cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 96526631) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID96526631
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namecis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#CCCN(C(=O)[C@H]1C[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O3/c21-6-2-8-23(15-4-5-18-19(11-15)26-10-9-25-18)20(24)17-12-16(17)14-3-1-7-22-13-14/h1,3-5,7,11,13,16-17H,2,8-10,12H2/t16-,17-/m0/s1
InChIKeyXUKHIMQOYRKYAT-IRXDYDNUSA-N
XLogP2.90
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 96526631) is cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide is N#CCCN(C(=O)[C@H]1C[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is XUKHIMQOYRKYAT-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-6-2-8-23(15-4-5-18-19(11-15)26-10-9-25-18)20(24)17-12-16(17)14-3-1-7-22-13-14/h1,3-5,7,11,13,16-17H,2,8-10,12H2/t16-,17-/m0/s1.
What are the key properties of cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 96526631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).