(1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol

C30H42N2O — CID 56589105

IUPAC(1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol
SMILESCc1ccccc1-c1ccc2c(c1)[C@@H]1C[C@H](N(C)CC3CCCCC3)[C@H]([C@H](C)O)CN1CC2
InChIInChI=1S/C30H42N2O/c1-21-9-7-8-12-26(21)25-14-13-24-15-16-32-20-28(22(2)33)29(18-30(32)27(24)17-25)31(3)19-23-10-5-4-6-11-23/h7-9,12-14,17,22-23,28-30,33H,4-6,10-11,15-16,18-20H2,1-3H3/t22-,28-,29-,30-/m0/s1
InChIKeyZWZCJWPAIIZGNF-BJPINVTDSA-N
MW446.68 g/mol
LogP5.84
Rot. Bonds5

About (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol

(1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol (PubChem CID 56589105) has the molecular formula C30H42N2O and a molecular weight of 446.68 g/mol. Its IUPAC name is (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol
PubChem CID56589105
Molecular FormulaC30H42N2O
Molecular Weight446.68 g/mol
Exact Mass446.33
IUPAC Name(1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol
SMILESCc1ccccc1-c1ccc2c(c1)[C@@H]1C[C@H](N(C)CC3CCCCC3)[C@H]([C@H](C)O)CN1CC2
InChIInChI=1S/C30H42N2O/c1-21-9-7-8-12-26(21)25-14-13-24-15-16-32-20-28(22(2)33)29(18-30(32)27(24)17-25)31(3)19-23-10-5-4-6-11-23/h7-9,12-14,17,22-23,28-30,33H,4-6,10-11,15-16,18-20H2,1-3H3/t22-,28-,29-,30-/m0/s1
InChIKeyZWZCJWPAIIZGNF-BJPINVTDSA-N
XLogP5.84
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol?
The IUPAC name of (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol (CID 56589105) is (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol?
The canonical SMILES for (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol is Cc1ccccc1-c1ccc2c(c1)[C@@H]1C[C@H](N(C)CC3CCCCC3)[C@H]([C@H](C)O)CN1CC2.
What is the InChIKey of (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol?
The InChIKey is ZWZCJWPAIIZGNF-BJPINVTDSA-N. The full InChI is InChI=1S/C30H42N2O/c1-21-9-7-8-12-26(21)25-14-13-24-15-16-32-20-28(22(2)33)29(18-30(32)27(24)17-25)31(3)19-23-10-5-4-6-11-23/h7-9,12-14,17,22-23,28-30,33H,4-6,10-11,15-16,18-20H2,1-3H3/t22-,28-,29-,30-/m0/s1.
What are the key properties of (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol?
(1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol has a molecular weight of 446.68 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3R,11bS)-2-[cyclohexylmethyl(methyl)amino]-10-(2-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]ethanol is sourced from PubChem (CID 56589105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).