5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C16H21N5O — CID 58081606

IUPAC5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C1CC1)=N2
InChIInChI=1S/C16H21N5O/c1-3-4-5-8-20-14-12(9-13(17-14)11-6-7-11)15(22)21-10(2)18-19-16(20)21/h11H,3-9H2,1-2H3
InChIKeyQAPSRRPMXYEEJA-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.43
Rot. Bonds5

About 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081606) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081606
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C1CC1)=N2
InChIInChI=1S/C16H21N5O/c1-3-4-5-8-20-14-12(9-13(17-14)11-6-7-11)15(22)21-10(2)18-19-16(20)21/h11H,3-9H2,1-2H3
InChIKeyQAPSRRPMXYEEJA-UHFFFAOYSA-N
XLogP2.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081606) is 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C1CC1)=N2.
What is the InChIKey of 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is QAPSRRPMXYEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-4-5-8-20-14-12(9-13(17-14)11-6-7-11)15(22)21-10(2)18-19-16(20)21/h11H,3-9H2,1-2H3.
What are the key properties of 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 299.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-12-methyl-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).