2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide

C25H30ClN3O2 — CID 129115137

IUPAC2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide
SMILESCC(CC(=O)N1C2CC3CC1CC(NC(=O)CCl)(C3)C2)C1=Nc2cccc(C3CC3)c21
InChIInChI=1S/C25H30ClN3O2/c1-14(24-23-19(16-5-6-16)3-2-4-20(23)27-24)7-22(31)29-17-8-15-9-18(29)12-25(10-15,11-17)28-21(30)13-26/h2-4,14-18H,5-13H2,1H3,(H,28,30)
InChIKeyWGUIQFVLQVPESV-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.29
Rot. Bonds6

About 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide

2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide (PubChem CID 129115137) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide
PubChem CID129115137
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide
SMILESCC(CC(=O)N1C2CC3CC1CC(NC(=O)CCl)(C3)C2)C1=Nc2cccc(C3CC3)c21
InChIInChI=1S/C25H30ClN3O2/c1-14(24-23-19(16-5-6-16)3-2-4-20(23)27-24)7-22(31)29-17-8-15-9-18(29)12-25(10-15,11-17)28-21(30)13-26/h2-4,14-18H,5-13H2,1H3,(H,28,30)
InChIKeyWGUIQFVLQVPESV-UHFFFAOYSA-N
XLogP4.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide (CID 129115137) is 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide is CC(CC(=O)N1C2CC3CC1CC(NC(=O)CCl)(C3)C2)C1=Nc2cccc(C3CC3)c21.
What is the InChIKey of 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide?
The InChIKey is WGUIQFVLQVPESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-14(24-23-19(16-5-6-16)3-2-4-20(23)27-24)7-22(31)29-17-8-15-9-18(29)12-25(10-15,11-17)28-21(30)13-26/h2-4,14-18H,5-13H2,1H3,(H,28,30).
What are the key properties of 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide?
2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide has a molecular weight of 439.99 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]acetamide is sourced from PubChem (CID 129115137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).