2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C34H41N3O2 — CID 11555471

IUPAC2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCc1ccc2c(C(=O)NC3CCC(CCN4C5CCC4c4cc(C(=O)C(C)C)ccc45)CC3)ccc(C)c2n1
InChIInChI=1S/C34H41N3O2/c1-20(2)33(38)24-9-14-26-29(19-24)31-16-15-30(26)37(31)18-17-23-7-10-25(11-8-23)36-34(39)28-12-5-21(3)32-27(28)13-6-22(4)35-32/h5-6,9,12-14,19-20,23,25,30-31H,7-8,10-11,15-18H2,1-4H3,(H,36,39)
InChIKeyZRIUISYTPQSNPE-UHFFFAOYSA-N
MW523.72 g/mol
LogP7.26
Rot. Bonds7

About 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 11555471) has the molecular formula C34H41N3O2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID11555471
Molecular FormulaC34H41N3O2
Molecular Weight523.72 g/mol
Exact Mass523.32
IUPAC Name2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCc1ccc2c(C(=O)NC3CCC(CCN4C5CCC4c4cc(C(=O)C(C)C)ccc45)CC3)ccc(C)c2n1
InChIInChI=1S/C34H41N3O2/c1-20(2)33(38)24-9-14-26-29(19-24)31-16-15-30(26)37(31)18-17-23-7-10-25(11-8-23)36-34(39)28-12-5-21(3)32-27(28)13-6-22(4)35-32/h5-6,9,12-14,19-20,23,25,30-31H,7-8,10-11,15-18H2,1-4H3,(H,36,39)
InChIKeyZRIUISYTPQSNPE-UHFFFAOYSA-N
XLogP7.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 11555471) is 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is Cc1ccc2c(C(=O)NC3CCC(CCN4C5CCC4c4cc(C(=O)C(C)C)ccc45)CC3)ccc(C)c2n1.
What is the InChIKey of 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is ZRIUISYTPQSNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O2/c1-20(2)33(38)24-9-14-26-29(19-24)31-16-15-30(26)37(31)18-17-23-7-10-25(11-8-23)36-34(39)28-12-5-21(3)32-27(28)13-6-22(4)35-32/h5-6,9,12-14,19-20,23,25,30-31H,7-8,10-11,15-18H2,1-4H3,(H,36,39).
What are the key properties of 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 523.72 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-N-[4-[2-[4-(2-methylpropanoyl)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 11555471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).