ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate

C29H27NO4 — CID 14593764

IUPACethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate
SMILESC=CCc1cc(OC)c(O)c2cc(C(=O)OCC)nc(C(c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C29H27NO4/c1-4-12-21-17-24(33-3)28(31)22-18-23(29(32)34-5-2)30-27(26(21)22)25(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h4,6-11,13-18,25,31H,1,5,12H2,2-3H3
InChIKeyIHHRNYKQOWVSNC-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.03
Rot. Bonds8

About ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate

ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate (PubChem CID 14593764) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate
PubChem CID14593764
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Nameethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate
SMILESC=CCc1cc(OC)c(O)c2cc(C(=O)OCC)nc(C(c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C29H27NO4/c1-4-12-21-17-24(33-3)28(31)22-18-23(29(32)34-5-2)30-27(26(21)22)25(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h4,6-11,13-18,25,31H,1,5,12H2,2-3H3
InChIKeyIHHRNYKQOWVSNC-UHFFFAOYSA-N
XLogP6.03
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-Hydroxy-1,2,10-trimethoxy-7H-dibenzo(de,g)quinolin-7-one
CID 21222
4-{2-Hydroxy-3-[7-(quinolin-2-ylmethoxy)-naphthalen-2-yloxy]-propoxy}-benzoic acid
CID 44352172
Nbi-31772
CID 135543997
ethyl 4-[(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methylprop-2-enoyl]quinoline-2-carboxylate
CID 141746325
2-(3,4-Dimethoxy-phenyl)-6-ethoxy-quinoline-4-carboxylic acid
CID 651645
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6087012
4-Butoxy-3-(3-(3-(quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10576732
7-hydroxy-1-(3-hydroxy-4-methoxy-benzoyl)-6-methoxy-isoquinoline-3-carboxylic Acid
CID 11089952
1-(Benzo[1,3]dioxole-5-carbonyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acid
CID 135405225
6,7-Dihydroxy-1-(naphthalene-1-carbonyl)-isoquinoline-3-carboxylic acid
CID 135409801
8-Bromo-1-(3,4-dihydroxy-benzoyl)-7-hydroxy-6-methoxy-isoquinoline-3-carboxylic acid
CID 135437180
5-Bromo-1-(3,4-dihydroxy-benzoyl)-6-hydroxy-7-methoxy-isoquinoline-3-carboxylic acid
CID 135465667

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate (CID 14593764) is ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate is C=CCc1cc(OC)c(O)c2cc(C(=O)OCC)nc(C(c3ccccc3)c3ccccc3)c12.
What is the InChIKey of ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate?
The InChIKey is IHHRNYKQOWVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-4-12-21-17-24(33-3)28(31)22-18-23(29(32)34-5-2)30-27(26(21)22)25(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h4,6-11,13-18,25,31H,1,5,12H2,2-3H3.
What are the key properties of ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate?
ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzhydryl-5-hydroxy-6-methoxy-8-prop-2-enylisoquinoline-3-carboxylate is sourced from PubChem (CID 14593764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).