10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C28H36N4O — CID 71044269

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1ccc(-c2c(C)nn3c(N[C@H]4CC5C[C@@H]([C@@H]4C)C5(C)C)c4c(nc23)CCC4)c(C)c1
InChIInChI=1S/C28H36N4O/c1-15-12-19(33-6)10-11-20(15)25-17(3)31-32-26(21-8-7-9-23(21)29-27(25)32)30-24-14-18-13-22(16(24)2)28(18,4)5/h10-12,16,18,22,24,30H,7-9,13-14H2,1-6H3/t16-,18?,22-,24-/m0/s1
InChIKeyINLHFJSNBWEQFA-RXBLEHCOSA-N
MW444.62 g/mol
LogP5.99
Rot. Bonds4

About 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 71044269) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID71044269
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1ccc(-c2c(C)nn3c(N[C@H]4CC5C[C@@H]([C@@H]4C)C5(C)C)c4c(nc23)CCC4)c(C)c1
InChIInChI=1S/C28H36N4O/c1-15-12-19(33-6)10-11-20(15)25-17(3)31-32-26(21-8-7-9-23(21)29-27(25)32)30-24-14-18-13-22(16(24)2)28(18,4)5/h10-12,16,18,22,24,30H,7-9,13-14H2,1-6H3/t16-,18?,22-,24-/m0/s1
InChIKeyINLHFJSNBWEQFA-RXBLEHCOSA-N
XLogP5.99
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 71044269) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is COc1ccc(-c2c(C)nn3c(N[C@H]4CC5C[C@@H]([C@@H]4C)C5(C)C)c4c(nc23)CCC4)c(C)c1.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is INLHFJSNBWEQFA-RXBLEHCOSA-N. The full InChI is InChI=1S/C28H36N4O/c1-15-12-19(33-6)10-11-20(15)25-17(3)31-32-26(21-8-7-9-23(21)29-27(25)32)30-24-14-18-13-22(16(24)2)28(18,4)5/h10-12,16,18,22,24,30H,7-9,13-14H2,1-6H3/t16-,18?,22-,24-/m0/s1.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 444.62 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 71044269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).