2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide

C43H53N5O2 — CID 162540938

About 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide

2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide (PubChem CID 162540938) has the molecular formula C43H53N5O2 and a molecular weight of 671.93 g/mol. Its IUPAC name is 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide
• PubChem CID: 162540938
• Molecular Formula: C43H53N5O2
• Molecular Weight: 671.93 g/mol
• Exact Mass: 671.42
• IUPAC Name: 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide
• SMILES: O=C(NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1)c1cccnc1C(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
• InChI: InChI=1S/C43H53N5O2/c49-42(45-30-15-11-28(12-16-30)23-26-47-37-19-20-38(47)33-7-2-1-6-32(33)37)36-10-5-25-44-41(36)43(50)46-31-17-13-29(14-18-31)24-27-48-39-21-22-40(48)35-9-4-3-8-34(35)39/h1-10,25,28-31,37-40H,11-24,26-27H2,(H,45,49)(H,46,50)/t28?,29?,30?,31?,37-,38?,39-,40+/m1/s1
• InChIKey: ZQLVZDVMDQOFJE-VXZYKJBBSA-N
• XLogP: 8.22
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.93
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide?

The IUPAC name of 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide (CID 162540938) is 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide.

What is the SMILES notation for 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide?

The canonical SMILES for 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide is O=C(NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1)c1cccnc1C(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.

What is the InChIKey of 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide?

The InChIKey is ZQLVZDVMDQOFJE-VXZYKJBBSA-N. The full InChI is InChI=1S/C43H53N5O2/c49-42(45-30-15-11-28(12-16-30)23-26-47-37-19-20-38(47)33-7-2-1-6-32(33)37)36-10-5-25-44-41(36)43(50)46-31-17-13-29(14-18-31)24-27-48-39-21-22-40(48)35-9-4-3-8-34(35)39/h1-10,25,28-31,37-40H,11-24,26-27H2,(H,45,49)(H,46,50)/t28?,29?,30?,31?,37-,38?,39-,40+/m1/s1.

What are the key properties of 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide?

2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide has a molecular weight of 671.93 g/mol, XLogP of 8.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]pyridine-2,3-dicarboxamide is sourced from PubChem (CID 162540938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).