methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C17H17NO4 — CID 142501019

IUPACmethyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccccc2)N1
InChIInChI=1S/C17H17NO4/c1-22-17(21)13-7-11-8-14(19)15(20)9-12(11)16(18-13)10-5-3-2-4-6-10/h2-6,8-9,13,16,18-20H,7H2,1H3/t13-,16-/m0/s1
InChIKeyICNIPWZWRXXQSE-BBRMVZONSA-N
MW299.33 g/mol
LogP1.87
Rot. Bonds2

About methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 142501019) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID142501019
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccccc2)N1
InChIInChI=1S/C17H17NO4/c1-22-17(21)13-7-11-8-14(19)15(20)9-12(11)16(18-13)10-5-3-2-4-6-10/h2-6,8-9,13,16,18-20H,7H2,1H3/t13-,16-/m0/s1
InChIKeyICNIPWZWRXXQSE-BBRMVZONSA-N
XLogP1.87
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 142501019) is methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccccc2)N1.
What is the InChIKey of methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is ICNIPWZWRXXQSE-BBRMVZONSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-17(21)13-7-11-8-14(19)15(20)9-12(11)16(18-13)10-5-3-2-4-6-10/h2-6,8-9,13,16,18-20H,7H2,1H3/t13-,16-/m0/s1.
What are the key properties of methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 142501019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).