N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine

C58H97F3N6 — CID 140888682

About N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine

N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine (PubChem CID 140888682) has the molecular formula C58H97F3N6 and a molecular weight of 935.45 g/mol. Its IUPAC name is N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

• Compound Name: N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
• PubChem CID: 140888682
• Molecular Formula: C58H97F3N6
• Molecular Weight: 935.45 g/mol
• Exact Mass: 934.77
• IUPAC Name: N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
• SMILES: FC1CC(C2CC(N3C4CCNCC4C4CC(N(C5CCCCC5)C5CCCCC5)CCC43)CC(N3C4CCNCC4C4CC(N(C5CCCCC5)C5CCCCC5)CCC43)C2)CC(F)C1F
• InChI: InChI=1S/C58H97F3N6/c59-52-31-39(32-53(60)58(52)61)38-29-46(66-54-23-21-44(34-48(54)50-36-62-27-25-56(50)66)64(40-13-5-1-6-14-40)41-15-7-2-8-16-41)33-47(30-38)67-55-24-22-45(35-49(55)51-37-63-28-26-57(51)67)65(42-17-9-3-10-18-42)43-19-11-4-12-20-43/h38-58,62-63H,1-37H2
• InChIKey: OSYSHTUUVHLIFR-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 37.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.45
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?

The IUPAC name of N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine (CID 140888682) is N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine.

What is the SMILES notation for N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?

The canonical SMILES for N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine is FC1CC(C2CC(N3C4CCNCC4C4CC(N(C5CCCCC5)C5CCCCC5)CCC43)CC(N3C4CCNCC4C4CC(N(C5CCCCC5)C5CCCCC5)CCC43)C2)CC(F)C1F.

What is the InChIKey of N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?

The InChIKey is OSYSHTUUVHLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H97F3N6/c59-52-31-39(32-53(60)58(52)61)38-29-46(66-54-23-21-44(34-48(54)50-36-62-27-25-56(50)66)64(40-13-5-1-6-14-40)41-15-7-2-8-16-41)33-47(30-38)67-55-24-22-45(35-49(55)51-37-63-28-26-57(51)67)65(42-17-9-3-10-18-42)43-19-11-4-12-20-43/h38-58,62-63H,1-37H2.

What are the key properties of N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine?

N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine has a molecular weight of 935.45 g/mol, XLogP of 11.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 140888682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).