2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile

C27H36N4O — CID 123711084

IUPAC2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile
SMILES[H]/N=C(/c1c(NC)cccc1C1CC1)C(C)CC(=O)N1C2CCC3(C#N)CC1CC(C)(C2)C3
InChIInChI=1S/C27H36N4O/c1-17(25(29)24-21(18-7-8-18)5-4-6-22(24)30-3)11-23(32)31-19-9-10-27(16-28)14-20(31)13-26(2,12-19)15-27/h4-6,17-20,29-30H,7-15H2,1-3H3/b29-25+
InChIKeyOAADSIQTMQUHJH-XLVZBRSZSA-N
MW432.61 g/mol
LogP5.46
Rot. Bonds6

About 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile

2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile (PubChem CID 123711084) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile
PubChem CID123711084
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile
SMILES[H]/N=C(/c1c(NC)cccc1C1CC1)C(C)CC(=O)N1C2CCC3(C#N)CC1CC(C)(C2)C3
InChIInChI=1S/C27H36N4O/c1-17(25(29)24-21(18-7-8-18)5-4-6-22(24)30-3)11-23(32)31-19-9-10-27(16-28)14-20(31)13-26(2,12-19)15-27/h4-6,17-20,29-30H,7-15H2,1-3H3/b29-25+
InChIKeyOAADSIQTMQUHJH-XLVZBRSZSA-N
XLogP5.46
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile?
The IUPAC name of 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile (CID 123711084) is 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile.
What is the SMILES notation for 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile?
The canonical SMILES for 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile is [H]/N=C(/c1c(NC)cccc1C1CC1)C(C)CC(=O)N1C2CCC3(C#N)CC1CC(C)(C2)C3.
What is the InChIKey of 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile?
The InChIKey is OAADSIQTMQUHJH-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H36N4O/c1-17(25(29)24-21(18-7-8-18)5-4-6-22(24)30-3)11-23(32)31-19-9-10-27(16-28)14-20(31)13-26(2,12-19)15-27/h4-6,17-20,29-30H,7-15H2,1-3H3/b29-25+.
What are the key properties of 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile?
2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile has a molecular weight of 432.61 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclopropyl-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-8-methyl-2-azatricyclo[4.3.1.13,8]undecane-6-carbonitrile is sourced from PubChem (CID 123711084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).