(1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline

C27H30INO — CID 171053999

IUPAC(1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2cccc(I)c2)N1Cc1ccccc1
InChIInChI=1S/C27H30INO/c1-3-4-13-24-17-22-18-25(30-2)14-15-26(22)27(21-11-8-12-23(28)16-21)29(24)19-20-9-6-5-7-10-20/h5-12,14-16,18,24,27H,3-4,13,17,19H2,1-2H3/t24-,27-/m0/s1
InChIKeyFAIYGRSXJYZLPC-IGKIAQTJSA-N
MW511.45 g/mol
LogP7.01
Rot. Bonds7

About (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline

(1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 171053999) has the molecular formula C27H30INO and a molecular weight of 511.45 g/mol. Its IUPAC name is (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID171053999
Molecular FormulaC27H30INO
Molecular Weight511.45 g/mol
Exact Mass511.14
IUPAC Name(1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2cccc(I)c2)N1Cc1ccccc1
InChIInChI=1S/C27H30INO/c1-3-4-13-24-17-22-18-25(30-2)14-15-26(22)27(21-11-8-12-23(28)16-21)29(24)19-20-9-6-5-7-10-20/h5-12,14-16,18,24,27H,3-4,13,17,19H2,1-2H3/t24-,27-/m0/s1
InChIKeyFAIYGRSXJYZLPC-IGKIAQTJSA-N
XLogP7.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline (CID 171053999) is (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2cccc(I)c2)N1Cc1ccccc1.
What is the InChIKey of (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is FAIYGRSXJYZLPC-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H30INO/c1-3-4-13-24-17-22-18-25(30-2)14-15-26(22)27(21-11-8-12-23(28)16-21)29(24)19-20-9-6-5-7-10-20/h5-12,14-16,18,24,27H,3-4,13,17,19H2,1-2H3/t24-,27-/m0/s1.
What are the key properties of (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
(1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 511.45 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-benzyl-3-butyl-1-(3-iodophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171053999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).