(6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

C63H97N5 — CID 155148861

IUPAC(6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESCC1CCCC2C3C[C@H](C4CCC5C(C4)C4C=CCCC4N5C4NC(C5=CC(C6CCC7CCC=CC7C6)CCC5)NC(C5CCCCC5)N4C)C=CC3N(C3=CC(C4CCCCC4)CCC3)C12
InChIInChI=1S/C63H97N5/c1-41-16-13-28-54-56-40-50(32-34-58(56)67(60(41)54)52-26-15-24-47(38-52)42-17-5-3-6-18-42)49-33-35-59-55(39-49)53-27-11-12-29-57(53)68(59)63-65-61(64-62(66(63)2)44-20-7-4-8-21-44)51-25-14-23-46(37-51)48-31-30-43-19-9-10-22-45(43)36-48/h10-11,22,27,32,34,37-38,41-50,53-65H,3-9,12-21,23-26,28-31,33,35-36,39-40H2,1-2H3/t41?,43?,45?,46?,47?,48?,49?,50-,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?/m1/s1
InChIKeyMTQZWNDGVFRNNT-MKYAMFHHSA-N
MW924.50 g/mol
LogP14.12
Rot. Bonds7

About (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

(6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (PubChem CID 155148861) has the molecular formula C63H97N5 and a molecular weight of 924.50 g/mol. Its IUPAC name is (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name(6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
PubChem CID155148861
Molecular FormulaC63H97N5
Molecular Weight924.50 g/mol
Exact Mass923.77
IUPAC Name(6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESCC1CCCC2C3C[C@H](C4CCC5C(C4)C4C=CCCC4N5C4NC(C5=CC(C6CCC7CCC=CC7C6)CCC5)NC(C5CCCCC5)N4C)C=CC3N(C3=CC(C4CCCCC4)CCC3)C12
InChIInChI=1S/C63H97N5/c1-41-16-13-28-54-56-40-50(32-34-58(56)67(60(41)54)52-26-15-24-47(38-52)42-17-5-3-6-18-42)49-33-35-59-55(39-49)53-27-11-12-29-57(53)68(59)63-65-61(64-62(66(63)2)44-20-7-4-8-21-44)51-25-14-23-46(37-51)48-31-30-43-19-9-10-22-45(43)36-48/h10-11,22,27,32,34,37-38,41-50,53-65H,3-9,12-21,23-26,28-31,33,35-36,39-40H2,1-2H3/t41?,43?,45?,46?,47?,48?,49?,50-,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?/m1/s1
InChIKeyMTQZWNDGVFRNNT-MKYAMFHHSA-N
XLogP14.12
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.50
LogP ≤ 514.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-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 (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The IUPAC name of (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (CID 155148861) is (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.
What is the SMILES notation for (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The canonical SMILES for (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is CC1CCCC2C3C[C@H](C4CCC5C(C4)C4C=CCCC4N5C4NC(C5=CC(C6CCC7CCC=CC7C6)CCC5)NC(C5CCCCC5)N4C)C=CC3N(C3=CC(C4CCCCC4)CCC3)C12.
What is the InChIKey of (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The InChIKey is MTQZWNDGVFRNNT-MKYAMFHHSA-N. The full InChI is InChI=1S/C63H97N5/c1-41-16-13-28-54-56-40-50(32-34-58(56)67(60(41)54)52-26-15-24-47(38-52)42-17-5-3-6-18-42)49-33-35-59-55(39-49)53-27-11-12-29-57(53)68(59)63-65-61(64-62(66(63)2)44-20-7-4-8-21-44)51-25-14-23-46(37-51)48-31-30-43-19-9-10-22-45(43)36-48/h10-11,22,27,32,34,37-38,41-50,53-65H,3-9,12-21,23-26,28-31,33,35-36,39-40H2,1-2H3/t41?,43?,45?,46?,47?,48?,49?,50-,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?/m1/s1.
What are the key properties of (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
(6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole has a molecular weight of 924.50 g/mol, XLogP of 14.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[9-[4-[3-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)cyclohexen-1-yl]-6-cyclohexyl-1-methyl-1,3,5-triazinan-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexen-1-yl)-1-methyl-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is sourced from PubChem (CID 155148861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).