3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile

C41H68N6 — CID 140888642

About 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile

3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 140888642) has the molecular formula C41H68N6 and a molecular weight of 645.04 g/mol. Its IUPAC name is 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile
• PubChem CID: 140888642
• Molecular Formula: C41H68N6
• Molecular Weight: 645.04 g/mol
• Exact Mass: 644.55
• IUPAC Name: 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile
• SMILES: N#CC1CC(C2CCNC3NCCCC32)C(C2CCC(N3C4CCCCC4C4CCCCC43)CC2)C(C2CCNC3NCCCC32)C1
• InChI: InChI=1S/C41H68N6/c42-25-26-23-35(29-17-21-45-40-33(29)9-5-19-43-40)39(36(24-26)30-18-22-46-41-34(30)10-6-20-44-41)27-13-15-28(16-14-27)47-37-11-3-1-7-31(37)32-8-2-4-12-38(32)47/h26-41,43-46H,1-24H2
• InChIKey: CKYLOXHAAITKOM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 75.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.04
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?

The IUPAC name of 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile (CID 140888642) is 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?

The canonical SMILES for 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CC(C2CCNC3NCCCC32)C(C2CCC(N3C4CCCCC4C4CCCCC43)CC2)C(C2CCNC3NCCCC32)C1.

What is the InChIKey of 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?

The InChIKey is CKYLOXHAAITKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N6/c42-25-26-23-35(29-17-21-45-40-33(29)9-5-19-43-40)39(36(24-26)30-18-22-46-41-34(30)10-6-20-44-41)27-13-15-28(16-14-27)47-37-11-3-1-7-31(37)32-8-2-4-12-38(32)47/h26-41,43-46H,1-24H2.

What are the key properties of 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?

3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 645.04 g/mol, XLogP of 6.63, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 140888642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).