3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid

C15H18ClN3O3 — CID 121455847

IUPAC3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12CC(C(=O)NCc3nccnc3Cl)CC1C2C(=O)O
InChIInChI=1S/C15H18ClN3O3/c1-2-15-6-8(5-9(15)11(15)14(21)22)13(20)19-7-10-12(16)18-4-3-17-10/h3-4,8-9,11H,2,5-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyWAJPZVPGDKGNST-UHFFFAOYSA-N
MW323.78 g/mol
LogP1.88
Rot. Bonds5

About 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid

3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 121455847) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID121455847
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12CC(C(=O)NCc3nccnc3Cl)CC1C2C(=O)O
InChIInChI=1S/C15H18ClN3O3/c1-2-15-6-8(5-9(15)11(15)14(21)22)13(20)19-7-10-12(16)18-4-3-17-10/h3-4,8-9,11H,2,5-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyWAJPZVPGDKGNST-UHFFFAOYSA-N
XLogP1.88
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid (CID 121455847) is 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid is CCC12CC(C(=O)NCc3nccnc3Cl)CC1C2C(=O)O.
What is the InChIKey of 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is WAJPZVPGDKGNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-2-15-6-8(5-9(15)11(15)14(21)22)13(20)19-7-10-12(16)18-4-3-17-10/h3-4,8-9,11H,2,5-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid?
3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloropyrazin-2-yl)methylcarbamoyl]-1-ethylbicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 121455847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).