N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide

C40H40N4O5 — CID 112500249

IUPACN-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2ccc(CNC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C40H40N4O5/c1-26-20-29-10-8-9-11-30(29)24-44(26)40(48)36-21-28(23-41-38(46)25-49-33-12-6-5-7-13-33)14-19-34(36)37-22-35(27(2)42(37)3)39(47)43(4)31-15-17-32(45)18-16-31/h5-19,21-22,26,45H,20,23-25H2,1-4H3,(H,41,46)/t26-/m1/s1
InChIKeyBAZKCPSXMBUWPJ-AREMUKBSSA-N
MW656.78 g/mol
LogP6.26
Rot. Bonds9

About N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide (PubChem CID 112500249) has the molecular formula C40H40N4O5 and a molecular weight of 656.78 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide
PubChem CID112500249
Molecular FormulaC40H40N4O5
Molecular Weight656.78 g/mol
Exact Mass656.30
IUPAC NameN-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2ccc(CNC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C40H40N4O5/c1-26-20-29-10-8-9-11-30(29)24-44(26)40(48)36-21-28(23-41-38(46)25-49-33-12-6-5-7-13-33)14-19-34(36)37-22-35(27(2)42(37)3)39(47)43(4)31-15-17-32(45)18-16-31/h5-19,21-22,26,45H,20,23-25H2,1-4H3,(H,41,46)/t26-/m1/s1
InChIKeyBAZKCPSXMBUWPJ-AREMUKBSSA-N
XLogP6.26
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-((5-(chroman-3-ylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074686
2-[4-[[5-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074915
US9108983, Example 10
CID 112500227
US9108983, Example 11
CID 112500228
US9108983, Example 32
CID 112500246
US9108983, Example 36
CID 112500250
US9108983, Example 37
CID 112500251
US9108983, Example 40
CID 112500254
US9108983, Example 46
CID 112500261
US9108983, Example 51
CID 112500266
US9108983, Example 52
CID 112500267
US9108983, Example 53
CID 112500268

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide (CID 112500249) is N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2ccc(CNC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide?
The InChIKey is BAZKCPSXMBUWPJ-AREMUKBSSA-N. The full InChI is InChI=1S/C40H40N4O5/c1-26-20-29-10-8-9-11-30(29)24-44(26)40(48)36-21-28(23-41-38(46)25-49-33-12-6-5-7-13-33)14-19-34(36)37-22-35(27(2)42(37)3)39(47)43(4)31-15-17-32(45)18-16-31/h5-19,21-22,26,45H,20,23-25H2,1-4H3,(H,41,46)/t26-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 656.78 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N,1,2-trimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(2-phenoxyacetyl)amino]methyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).