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

C24H31N3O — CID 129113592

IUPAC3-(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
SMILESCNC12CC3CC(C1)N(C(=O)CC(C)C1=Nc4cccc(C5CC5)c41)C(C3)C2
InChIInChI=1S/C24H31N3O/c1-14(23-22-19(16-6-7-16)4-3-5-20(22)26-23)8-21(28)27-17-9-15-10-18(27)13-24(11-15,12-17)25-2/h3-5,14-18,25H,6-13H2,1-2H3
InChIKeyMQPZVESDSRQRPL-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.16
Rot. Bonds5

About 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

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 (PubChem CID 129113592) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID129113592
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name3-(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
SMILESCNC12CC3CC(C1)N(C(=O)CC(C)C1=Nc4cccc(C5CC5)c41)C(C3)C2
InChIInChI=1S/C24H31N3O/c1-14(23-22-19(16-6-7-16)4-3-5-20(22)26-23)8-21(28)27-17-9-15-10-18(27)13-24(11-15,12-17)25-2/h3-5,14-18,25H,6-13H2,1-2H3
InChIKeyMQPZVESDSRQRPL-UHFFFAOYSA-N
XLogP4.16
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC12CC3CC(C1)N(C(=O)CC(C)C1=Nc4cccc(C5CC5)c41)C(C3)C2.
What is the InChIKey of 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?
The InChIKey is MQPZVESDSRQRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-14(23-22-19(16-6-7-16)4-3-5-20(22)26-23)8-21(28)27-17-9-15-10-18(27)13-24(11-15,12-17)25-2/h3-5,14-18,25H,6-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 377.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129113592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).