9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

C24H37N3O — CID 143737263

IUPAC9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESCCCCCCCCc1ccc2c3c(c[nH]c13)CCNC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H37N3O/c1-5-6-7-8-9-10-11-18-12-13-20-21-19(16-26-22(18)21)14-15-25-24(28)23(17(2)3)27(20)4/h12-13,16-17,23,26H,5-11,14-15H2,1-4H3,(H,25,28)
InChIKeyPAHOQGBGXVWRTH-UHFFFAOYSA-N
MW383.58 g/mol
LogP5.20
Rot. Bonds8

About 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (PubChem CID 143737263) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.

Molecular Properties

Compound Name9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
PubChem CID143737263
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESCCCCCCCCc1ccc2c3c(c[nH]c13)CCNC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H37N3O/c1-5-6-7-8-9-10-11-18-12-13-20-21-19(16-26-22(18)21)14-15-25-24(28)23(17(2)3)27(20)4/h12-13,16-17,23,26H,5-11,14-15H2,1-4H3,(H,25,28)
InChIKeyPAHOQGBGXVWRTH-UHFFFAOYSA-N
XLogP5.20
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The IUPAC name of 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (CID 143737263) is 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.
What is the SMILES notation for 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The canonical SMILES for 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is CCCCCCCCc1ccc2c3c(c[nH]c13)CCNC(=O)C(C(C)C)N2C.
What is the InChIKey of 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The InChIKey is PAHOQGBGXVWRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O/c1-5-6-7-8-9-10-11-18-12-13-20-21-19(16-26-22(18)21)14-15-25-24(28)23(17(2)3)27(20)4/h12-13,16-17,23,26H,5-11,14-15H2,1-4H3,(H,25,28).
What are the key properties of 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one has a molecular weight of 383.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is sourced from PubChem (CID 143737263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).