3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol

C35H47NO — CID 162841917

IUPAC3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol
SMILESC[C@H]1CC=C[C@](C)([C@H]2CCC[C@H](Cc3cc(O)cc([C@@H]4C[C@H]5CC[C@@H](C)N[C@@H]5c5ccccc54)c3)C2)C1
InChIInChI=1S/C35H47NO/c1-23-8-7-15-35(3,22-23)29-10-6-9-25(18-29)16-26-17-28(20-30(37)19-26)33-21-27-14-13-24(2)36-34(27)32-12-5-4-11-31(32)33/h4-5,7,11-12,15,17,19-20,23-25,27,29,33-34,36-37H,6,8-10,13-14,16,18,21-22H2,1-3H3/t23-,24+,25+,27+,29-,33-,34-,35-/m0/s1
InChIKeyBAEPZEBSQRTDFX-SWWQCKJYSA-N
MW497.77 g/mol
LogP8.70
Rot. Bonds4

About 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol

3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol (PubChem CID 162841917) has the molecular formula C35H47NO and a molecular weight of 497.77 g/mol. Its IUPAC name is 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol.

Molecular Properties

Compound Name3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol
PubChem CID162841917
Molecular FormulaC35H47NO
Molecular Weight497.77 g/mol
Exact Mass497.37
IUPAC Name3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol
SMILESC[C@H]1CC=C[C@](C)([C@H]2CCC[C@H](Cc3cc(O)cc([C@@H]4C[C@H]5CC[C@@H](C)N[C@@H]5c5ccccc54)c3)C2)C1
InChIInChI=1S/C35H47NO/c1-23-8-7-15-35(3,22-23)29-10-6-9-25(18-29)16-26-17-28(20-30(37)19-26)33-21-27-14-13-24(2)36-34(27)32-12-5-4-11-31(32)33/h4-5,7,11-12,15,17,19-20,23-25,27,29,33-34,36-37H,6,8-10,13-14,16,18,21-22H2,1-3H3/t23-,24+,25+,27+,29-,33-,34-,35-/m0/s1
InChIKeyBAEPZEBSQRTDFX-SWWQCKJYSA-N
XLogP8.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol?
The IUPAC name of 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol (CID 162841917) is 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol.
What is the SMILES notation for 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol?
The canonical SMILES for 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol is C[C@H]1CC=C[C@](C)([C@H]2CCC[C@H](Cc3cc(O)cc([C@@H]4C[C@H]5CC[C@@H](C)N[C@@H]5c5ccccc54)c3)C2)C1.
What is the InChIKey of 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol?
The InChIKey is BAEPZEBSQRTDFX-SWWQCKJYSA-N. The full InChI is InChI=1S/C35H47NO/c1-23-8-7-15-35(3,22-23)29-10-6-9-25(18-29)16-26-17-28(20-30(37)19-26)33-21-27-14-13-24(2)36-34(27)32-12-5-4-11-31(32)33/h4-5,7,11-12,15,17,19-20,23-25,27,29,33-34,36-37H,6,8-10,13-14,16,18,21-22H2,1-3H3/t23-,24+,25+,27+,29-,33-,34-,35-/m0/s1.
What are the key properties of 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol?
3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol has a molecular weight of 497.77 g/mol, XLogP of 8.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol is sourced from PubChem (CID 162841917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).