1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one

C23H29N3O — CID 123179140

IUPAC1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(N)(C3)C2)C1=Nc2cccc(C3CC3)c21
InChIInChI=1S/C23H29N3O/c1-13(22-21-18(15-5-6-15)3-2-4-19(21)25-22)7-20(27)26-16-8-14-9-17(26)12-23(24,10-14)11-16/h2-4,13-17H,5-12,24H2,1H3
InChIKeyJXZCNKPBAYXMFT-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.90
Rot. Bonds4

About 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one

1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one (PubChem CID 123179140) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one
PubChem CID123179140
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(N)(C3)C2)C1=Nc2cccc(C3CC3)c21
InChIInChI=1S/C23H29N3O/c1-13(22-21-18(15-5-6-15)3-2-4-19(21)25-22)7-20(27)26-16-8-14-9-17(26)12-23(24,10-14)11-16/h2-4,13-17H,5-12,24H2,1H3
InChIKeyJXZCNKPBAYXMFT-UHFFFAOYSA-N
XLogP3.90
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one?
The IUPAC name of 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one (CID 123179140) is 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one.
What is the SMILES notation for 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one?
The canonical SMILES for 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(N)(C3)C2)C1=Nc2cccc(C3CC3)c21.
What is the InChIKey of 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one?
The InChIKey is JXZCNKPBAYXMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-13(22-21-18(15-5-6-15)3-2-4-19(21)25-22)7-20(27)26-16-8-14-9-17(26)12-23(24,10-14)11-16/h2-4,13-17H,5-12,24H2,1H3.
What are the key properties of 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one?
1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one has a molecular weight of 363.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one is sourced from PubChem (CID 123179140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).