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

C17H23N5O — CID 58081625

IUPAC5-cyclobutyl-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(C1CCC1)=N2
InChIInChI=1S/C17H23N5O/c1-3-4-5-9-21-15-13(10-14(18-15)12-7-6-8-12)16(23)22-11(2)19-20-17(21)22/h12H,3-10H2,1-2H3
InChIKeyNTBLENGMIBDYIZ-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.82
Rot. Bonds5

About 5-cyclobutyl-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-cyclobutyl-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 58081625) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 5-cyclobutyl-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-cyclobutyl-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 CID58081625
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name5-cyclobutyl-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(C1CCC1)=N2
InChIInChI=1S/C17H23N5O/c1-3-4-5-9-21-15-13(10-14(18-15)12-7-6-8-12)16(23)22-11(2)19-20-17(21)22/h12H,3-10H2,1-2H3
InChIKeyNTBLENGMIBDYIZ-UHFFFAOYSA-N
XLogP2.82
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-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-cyclobutyl-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 58081625) is 5-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C1CCC1)=N2.
What is the InChIKey of 5-cyclobutyl-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 NTBLENGMIBDYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-4-5-9-21-15-13(10-14(18-15)12-7-6-8-12)16(23)22-11(2)19-20-17(21)22/h12H,3-10H2,1-2H3.
What are the key properties of 5-cyclobutyl-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-cyclobutyl-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 313.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-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 58081625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).