2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol

C31H47NO — CID 163066541

IUPAC2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC([C@]34CC[C@@H]5C[C@H]6CC[C@H](CCO)[C@@]6(CC3)[C@]5(C)N4)=CC(C)=C2C1
InChIInChI=1S/C31H47NO/c1-20(2)22-8-11-28(4)19-26(16-21(3)27(28)17-22)30-12-9-24-18-25-7-6-23(10-15-33)31(25,14-13-30)29(24,5)32-30/h16,22-25,32-33H,1,6-15,17-19H2,2-5H3/t22-,23-,24-,25-,28+,29-,30+,31-/m1/s1
InChIKeyUJRANROAICYYSX-CUESJNDWSA-N
MW449.72 g/mol
LogP7.11
Rot. Bonds4

About 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol

2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol (PubChem CID 163066541) has the molecular formula C31H47NO and a molecular weight of 449.72 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol
PubChem CID163066541
Molecular FormulaC31H47NO
Molecular Weight449.72 g/mol
Exact Mass449.37
IUPAC Name2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC([C@]34CC[C@@H]5C[C@H]6CC[C@H](CCO)[C@@]6(CC3)[C@]5(C)N4)=CC(C)=C2C1
InChIInChI=1S/C31H47NO/c1-20(2)22-8-11-28(4)19-26(16-21(3)27(28)17-22)30-12-9-24-18-25-7-6-23(10-15-33)31(25,14-13-30)29(24,5)32-30/h16,22-25,32-33H,1,6-15,17-19H2,2-5H3/t22-,23-,24-,25-,28+,29-,30+,31-/m1/s1
InChIKeyUJRANROAICYYSX-CUESJNDWSA-N
XLogP7.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol
CID 163095211
14-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-16-methyl-15-azapentacyclo[12.2.2.01,9.02,7.011,16]octadec-17-en-4-ol
CID 162968937
2-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-7a-methyl-1,2,3,4,4a,5,6,7-octahydrocyclopenta[b]pyridine
CID 163084295
N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
CID 163020780
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
CID 540645
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
CID 102496245
N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
CID 162835006
CID 162829128
CID 162829128
6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 565632
2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium
CID 7241891
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol?
The IUPAC name of 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol (CID 163066541) is 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol is C=C(C)[C@@H]1CC[C@@]2(C)CC([C@]34CC[C@@H]5C[C@H]6CC[C@H](CCO)[C@@]6(CC3)[C@]5(C)N4)=CC(C)=C2C1.
What is the InChIKey of 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol?
The InChIKey is UJRANROAICYYSX-CUESJNDWSA-N. The full InChI is InChI=1S/C31H47NO/c1-20(2)22-8-11-28(4)19-26(16-21(3)27(28)17-22)30-12-9-24-18-25-7-6-23(10-15-33)31(25,14-13-30)29(24,5)32-30/h16,22-25,32-33H,1,6-15,17-19H2,2-5H3/t22-,23-,24-,25-,28+,29-,30+,31-/m1/s1.
What are the key properties of 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol?
2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol has a molecular weight of 449.72 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R,7R,10S,12R)-10-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-12-methyl-11-azatetracyclo[8.2.2.01,5.07,12]tetradecan-2-yl]ethanol is sourced from PubChem (CID 163066541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).