1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one

C24H31N3O — CID 123868444

IUPAC1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC(CC1C3)C(N)C2)C1=Nc2cccc(C3CC3)c21
InChIInChI=1S/C24H31N3O/c1-13(24-23-19(15-5-6-15)3-2-4-21(23)26-24)7-22(28)27-17-9-14-8-16(11-17)20(25)12-18(27)10-14/h2-4,13-18,20H,5-12,25H2,1H3
InChIKeyOYPBGCYEUUCHAR-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.14
Rot. Bonds4

About 1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-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[4.3.1.13,8]undecan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one (PubChem CID 123868444) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-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[4.3.1.13,8]undecan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one
PubChem CID123868444
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC(CC1C3)C(N)C2)C1=Nc2cccc(C3CC3)c21
InChIInChI=1S/C24H31N3O/c1-13(24-23-19(15-5-6-15)3-2-4-21(23)26-24)7-22(28)27-17-9-14-8-16(11-17)20(25)12-18(27)10-14/h2-4,13-18,20H,5-12,25H2,1H3
InChIKeyOYPBGCYEUUCHAR-UHFFFAOYSA-N
XLogP4.14
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-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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Launch Full Analysis

Related Compounds

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
3-[2-Cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one
CID 123405189
2-[4-[2-Cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile
CID 123711084
3-(2-Cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-1-[5-(methylamino)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
CID 129113592
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
4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
CID 166079419
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
CID 114523030

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-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[4.3.1.13,8]undecan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one (CID 123868444) is 1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-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[4.3.1.13,8]undecan-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[4.3.1.13,8]undecan-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)N1C2CC3CC(CC1C3)C(N)C2)C1=Nc2cccc(C3CC3)c21.
What is the InChIKey of 1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-(2-cyclopropyl-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)butan-1-one?
The InChIKey is OYPBGCYEUUCHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-13(24-23-19(15-5-6-15)3-2-4-21(23)26-24)7-22(28)27-17-9-14-8-16(11-17)20(25)12-18(27)10-14/h2-4,13-18,20H,5-12,25H2,1H3.
What are the key properties of 1-(5-amino-2-azatricyclo[4.3.1.13,8]undecan-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[4.3.1.13,8]undecan-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 377.53 g/mol, XLogP of 4.14, 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[4.3.1.13,8]undecan-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 123868444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).