1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide

C44H60N4O2 — CID 69307598

About 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide

1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide (PubChem CID 69307598) has the molecular formula C44H60N4O2 and a molecular weight of 676.99 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide
• PubChem CID: 69307598
• Molecular Formula: C44H60N4O2
• Molecular Weight: 676.99 g/mol
• Exact Mass: 676.47
• IUPAC Name: 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide
• SMILES: O=C(NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)C1CCC(C(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)CC1
• InChI: InChI=1S/C44H60N4O2/c49-43(45-33-17-9-29(10-18-33)25-27-47-39-21-22-40(47)36-6-2-1-5-35(36)39)31-13-15-32(16-14-31)44(50)46-34-19-11-30(12-20-34)26-28-48-41-23-24-42(48)38-8-4-3-7-37(38)41/h1-8,29-34,39-42H,9-28H2,(H,45,49)(H,46,50)/t29?,30?,31?,32?,33?,34?,39-,40+,41-,42+
• InChIKey: AUWPLJPKYCHQOM-CKWPKZBHSA-N
• XLogP: 8.71
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.99
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide (CID 69307598) is 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide is O=C(NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)C1CCC(C(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)CC1.

What is the InChIKey of 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide?

The InChIKey is AUWPLJPKYCHQOM-CKWPKZBHSA-N. The full InChI is InChI=1S/C44H60N4O2/c49-43(45-33-17-9-29(10-18-33)25-27-47-39-21-22-40(47)36-6-2-1-5-35(36)39)31-13-15-32(16-14-31)44(50)46-34-19-11-30(12-20-34)26-28-48-41-23-24-42(48)38-8-4-3-7-37(38)41/h1-8,29-34,39-42H,9-28H2,(H,45,49)(H,46,50)/t29?,30?,31?,32?,33?,34?,39-,40+,41-,42+.

What are the key properties of 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide?

1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 676.99 g/mol, XLogP of 8.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 69307598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).