5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

C38H36FN3O4 — CID 168969523

IUPAC5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3CCc4ccccc4C3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C38H36FN3O4/c1-24-27(10-7-11-36(24)46-4)23-42(30-13-15-31(43)16-14-30)38(45)33-21-35(40(3)25(33)2)34-20-29(39)12-17-32(34)37(44)41-19-18-26-8-5-6-9-28(26)22-41/h5-17,20-21,43H,18-19,22-23H2,1-4H3
InChIKeyVIBYHZCLLVOQML-UHFFFAOYSA-N
MW617.72 g/mol
LogP7.21
Rot. Bonds7

About 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 168969523) has the molecular formula C38H36FN3O4 and a molecular weight of 617.72 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID168969523
Molecular FormulaC38H36FN3O4
Molecular Weight617.72 g/mol
Exact Mass617.27
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3CCc4ccccc4C3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C38H36FN3O4/c1-24-27(10-7-11-36(24)46-4)23-42(30-13-15-31(43)16-14-30)38(45)33-21-35(40(3)25(33)2)34-20-29(39)12-17-32(34)37(44)41-19-18-26-8-5-6-9-28(26)22-41/h5-17,20-21,43H,18-19,22-23H2,1-4H3
InChIKeyVIBYHZCLLVOQML-UHFFFAOYSA-N
XLogP7.21
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide with MolForge

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Related Compounds

US9765056, Example 20
CID 90646047
US9765056, Example 14
CID 90646135
US9108983, Example 10
CID 112500227
US9108983, Example 11
CID 112500228
US9108983, Example 20
CID 112500234
US9108983, Example 22
CID 112500236
US9108983, Example 32
CID 112500246
US9108983, Example 35
CID 112500249
US9108983, Example 38
CID 112500252
US9108983, Example 40
CID 112500254
US9108983, Example 41
CID 112500255
US9108983, Example 43
CID 112500257

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 168969523) is 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3CCc4ccccc4C3)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is VIBYHZCLLVOQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN3O4/c1-24-27(10-7-11-36(24)46-4)23-42(30-13-15-31(43)16-14-30)38(45)33-21-35(40(3)25(33)2)34-20-29(39)12-17-32(34)37(44)41-19-18-26-8-5-6-9-28(26)22-41/h5-17,20-21,43H,18-19,22-23H2,1-4H3.
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 617.72 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 168969523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).