1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide

C28H46N2O2 — CID 171722351

About 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide

1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171722351) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 171722351
• Molecular Formula: C28H46N2O2
• Molecular Weight: 442.69 g/mol
• Exact Mass: 442.36
• IUPAC Name: 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: CC1(C)C2CCC1(C)C(C(=O)NC1CCCC(NC(=O)C3CC4CCC3(C)C4(C)C)C1)C2
• InChI: InChI=1S/C28H46N2O2/c1-25(2)17-10-12-27(25,5)21(14-17)23(31)29-19-8-7-9-20(16-19)30-24(32)22-15-18-11-13-28(22,6)26(18,3)4/h17-22H,7-16H2,1-6H3,(H,29,31)(H,30,32)
• InChIKey: QKYURVDEBGUAIW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 171722351) is 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide is CC1(C)C2CCC1(C)C(C(=O)NC1CCCC(NC(=O)C3CC4CCC3(C)C4(C)C)C1)C2.

What is the InChIKey of 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is QKYURVDEBGUAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-25(2)17-10-12-27(25,5)21(14-17)23(31)29-19-8-7-9-20(16-19)30-24(32)22-15-18-11-13-28(22,6)26(18,3)4/h17-22H,7-16H2,1-6H3,(H,29,31)(H,30,32).

What are the key properties of 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide?

1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 442.69 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,7-trimethyl-N-[3-[(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]cyclohexyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171722351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).