12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C23H20Cl3N3O — CID 5156350

IUPAC12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C23H20Cl3N3O/c1-21(2)22(3)8-9-23(21,19-18(22)27-15-6-4-5-7-16(15)28-19)20(30)29-17-11-13(25)12(24)10-14(17)26/h4-7,10-11H,8-9H2,1-3H3,(H,29,30)
InChIKeyYUBGMCSCWBDESW-UHFFFAOYSA-N
MW460.79 g/mol
LogP6.56
Rot. Bonds2

About 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 5156350) has the molecular formula C23H20Cl3N3O and a molecular weight of 460.79 g/mol. Its IUPAC name is 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound Name12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID5156350
Molecular FormulaC23H20Cl3N3O
Molecular Weight460.79 g/mol
Exact Mass459.07
IUPAC Name12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C23H20Cl3N3O/c1-21(2)22(3)8-9-23(21,19-18(22)27-15-6-4-5-7-16(15)28-19)20(30)29-17-11-13(25)12(24)10-14(17)26/h4-7,10-11H,8-9H2,1-3H3,(H,29,30)
InChIKeyYUBGMCSCWBDESW-UHFFFAOYSA-N
XLogP6.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 5156350) is 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is YUBGMCSCWBDESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O/c1-21(2)22(3)8-9-23(21,19-18(22)27-15-6-4-5-7-16(15)28-19)20(30)29-17-11-13(25)12(24)10-14(17)26/h4-7,10-11H,8-9H2,1-3H3,(H,29,30).
What are the key properties of 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 460.79 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 5156350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).