5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

C51H84N4 — CID 130349353

IUPAC5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESCC1CCC(C2CC(C3CCCCC3)NC(N3C4C=CCC(C5CCC6C(C5)C5CCCC[C@H]5N6C5CCCC6CCCCC65)C4C4CCCCC43)N2)CC1
InChIInChI=1S/C51H84N4/c1-33-25-27-36(28-26-33)44-32-43(35-14-3-2-4-15-35)52-51(53-44)55-47-22-10-8-19-41(47)50-39(20-12-24-49(50)55)37-29-30-48-42(31-37)40-18-7-9-21-46(40)54(48)45-23-11-16-34-13-5-6-17-38(34)45/h12,24,33-53H,2-11,13-23,25-32H2,1H3/t33?,34?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-,47?,48?,49?,50?,51?/m1/s1
InChIKeyLQDUARHLAAIMQU-PNXZJVDPSA-N
MW753.26 g/mol
LogP11.45
Rot. Bonds5

About 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (PubChem CID 130349353) has the molecular formula C51H84N4 and a molecular weight of 753.26 g/mol. Its IUPAC name is 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
PubChem CID130349353
Molecular FormulaC51H84N4
Molecular Weight753.26 g/mol
Exact Mass752.67
IUPAC Name5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESCC1CCC(C2CC(C3CCCCC3)NC(N3C4C=CCC(C5CCC6C(C5)C5CCCC[C@H]5N6C5CCCC6CCCCC65)C4C4CCCCC43)N2)CC1
InChIInChI=1S/C51H84N4/c1-33-25-27-36(28-26-33)44-32-43(35-14-3-2-4-15-35)52-51(53-44)55-47-22-10-8-19-41(47)50-39(20-12-24-49(50)55)37-29-30-48-42(31-37)40-18-7-9-21-46(40)54(48)45-23-11-16-34-13-5-6-17-38(34)45/h12,24,33-53H,2-11,13-23,25-32H2,1H3/t33?,34?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-,47?,48?,49?,50?,51?/m1/s1
InChIKeyLQDUARHLAAIMQU-PNXZJVDPSA-N
XLogP11.45
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.26
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The IUPAC name of 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (CID 130349353) is 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.
What is the SMILES notation for 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The canonical SMILES for 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is CC1CCC(C2CC(C3CCCCC3)NC(N3C4C=CCC(C5CCC6C(C5)C5CCCC[C@H]5N6C5CCCC6CCCCC65)C4C4CCCCC43)N2)CC1.
What is the InChIKey of 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The InChIKey is LQDUARHLAAIMQU-PNXZJVDPSA-N. The full InChI is InChI=1S/C51H84N4/c1-33-25-27-36(28-26-33)44-32-43(35-14-3-2-4-15-35)52-51(53-44)55-47-22-10-8-19-41(47)50-39(20-12-24-49(50)55)37-29-30-48-42(31-37)40-18-7-9-21-46(40)54(48)45-23-11-16-34-13-5-6-17-38(34)45/h12,24,33-53H,2-11,13-23,25-32H2,1H3/t33?,34?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-,47?,48?,49?,50?,51?/m1/s1.
What are the key properties of 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole has a molecular weight of 753.26 g/mol, XLogP of 11.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8aR)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[4-cyclohexyl-6-(4-methylcyclohexyl)-1,3-diazinan-2-yl]-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is sourced from PubChem (CID 130349353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).