(1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol

C31H45NO5 — CID 134913489

IUPAC(1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1ccc(CC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)(C)[C@H]2CC[C@H](C)C[C@@H]2O)cc1OC
InChIInChI=1S/C31H45NO5/c1-20-8-11-24(26(33)16-20)31(2,3)32-15-14-22-18-29(36-6)30(37-7)19-23(22)25(32)12-9-21-10-13-27(34-4)28(17-21)35-5/h10,13,17-20,24-26,33H,8-9,11-12,14-16H2,1-7H3/t20-,24-,25+,26-/m0/s1
InChIKeyMYGWBFMXCPOKSC-JTMVAAEOSA-N
MW511.70 g/mol
LogP5.83
Rot. Bonds9

About (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol

(1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 134913489) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol. Its IUPAC name is (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID134913489
Molecular FormulaC31H45NO5
Molecular Weight511.70 g/mol
Exact Mass511.33
IUPAC Name(1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1ccc(CC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)(C)[C@H]2CC[C@H](C)C[C@@H]2O)cc1OC
InChIInChI=1S/C31H45NO5/c1-20-8-11-24(26(33)16-20)31(2,3)32-15-14-22-18-29(36-6)30(37-7)19-23(22)25(32)12-9-21-10-13-27(34-4)28(17-21)35-5/h10,13,17-20,24-26,33H,8-9,11-12,14-16H2,1-7H3/t20-,24-,25+,26-/m0/s1
InChIKeyMYGWBFMXCPOKSC-JTMVAAEOSA-N
XLogP5.83
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol 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

[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate
CID 71534266
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
cis-(1S,3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclopentan-1-amine
CID 30979844
1,2-dimethoxy-4-[4-(4-methylcyclohexyl)butyl]benzene
CID 59545688
(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11420825
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
2-[(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881469
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
CID 67538077
(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11351762

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (CID 134913489) is (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is COc1ccc(CC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)(C)[C@H]2CC[C@H](C)C[C@@H]2O)cc1OC.
What is the InChIKey of (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is MYGWBFMXCPOKSC-JTMVAAEOSA-N. The full InChI is InChI=1S/C31H45NO5/c1-20-8-11-24(26(33)16-20)31(2,3)32-15-14-22-18-29(36-6)30(37-7)19-23(22)25(32)12-9-21-10-13-27(34-4)28(17-21)35-5/h10,13,17-20,24-26,33H,8-9,11-12,14-16H2,1-7H3/t20-,24-,25+,26-/m0/s1.
What are the key properties of (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
(1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 511.70 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-[2-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 134913489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).