(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C26H28INO2 — CID 11071310

IUPAC(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(OCc2ccccc2)c(I)c2c1[C@H](C)N(Cc1ccccc1)[C@@H](C)C2
InChIInChI=1S/C26H28INO2/c1-18-14-22-25(19(2)28(18)16-20-10-6-4-7-11-20)23(29-3)15-24(26(22)27)30-17-21-12-8-5-9-13-21/h4-13,15,18-19H,14,16-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyAWHLJWROPOTVJU-OALUTQOASA-N
MW513.42 g/mol
LogP6.39
Rot. Bonds6

About (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11071310) has the molecular formula C26H28INO2 and a molecular weight of 513.42 g/mol. Its IUPAC name is (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID11071310
Molecular FormulaC26H28INO2
Molecular Weight513.42 g/mol
Exact Mass513.12
IUPAC Name(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(OCc2ccccc2)c(I)c2c1[C@H](C)N(Cc1ccccc1)[C@@H](C)C2
InChIInChI=1S/C26H28INO2/c1-18-14-22-25(19(2)28(18)16-20-10-6-4-7-11-20)23(29-3)15-24(26(22)27)30-17-21-12-8-5-9-13-21/h4-13,15,18-19H,14,16-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyAWHLJWROPOTVJU-OALUTQOASA-N
XLogP6.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-benzyl-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 3725456
4-[(1R,3R)-2-benzyl-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-8-methoxy-6-methylnaphthalen-1-ol
CID 101086411
1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine
CID 176508041
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 175944059
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8623456
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 11071310) is (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is COc1cc(OCc2ccccc2)c(I)c2c1[C@H](C)N(Cc1ccccc1)[C@@H](C)C2.
What is the InChIKey of (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is AWHLJWROPOTVJU-OALUTQOASA-N. The full InChI is InChI=1S/C26H28INO2/c1-18-14-22-25(19(2)28(18)16-20-10-6-4-7-11-20)23(29-3)15-24(26(22)27)30-17-21-12-8-5-9-13-21/h4-13,15,18-19H,14,16-17H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 513.42 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11071310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).