5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid

C41H38N4O5 — CID 121453870

IUPAC5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)CN(C(=O)O)C2
InChIInChI=1S/C41H38N4O5/c1-26-19-27-9-5-6-10-28(27)25-44(26)39(47)35-21-30-24-42(41(49)50)23-29(30)20-34(35)38-22-36(37-13-7-8-18-43(37)38)40(48)45(31-11-3-2-4-12-31)32-14-16-33(46)17-15-32/h2-6,9-12,14-17,20-22,26,46H,7-8,13,18-19,23-25H2,1H3,(H,49,50)/t26-/m1/s1
InChIKeyFLIXYTGRIQETNA-AREMUKBSSA-N
MW666.78 g/mol
LogP7.76
Rot. Bonds5

About 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid

5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 121453870) has the molecular formula C41H38N4O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID121453870
Molecular FormulaC41H38N4O5
Molecular Weight666.78 g/mol
Exact Mass666.28
IUPAC Name5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)CN(C(=O)O)C2
InChIInChI=1S/C41H38N4O5/c1-26-19-27-9-5-6-10-28(27)25-44(26)39(47)35-21-30-24-42(41(49)50)23-29(30)20-34(35)38-22-36(37-13-7-8-18-43(37)38)40(48)45(31-11-3-2-4-12-31)32-14-16-33(46)17-15-32/h2-6,9-12,14-17,20-22,26,46H,7-8,13,18-19,23-25H2,1H3,(H,49,50)/t26-/m1/s1
InChIKeyFLIXYTGRIQETNA-AREMUKBSSA-N
XLogP7.76
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid with MolForge

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Related Compounds

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 90645780
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 90646789
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121454049
3-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453877
N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide
CID 121453940
disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate
CID 121453872
N-(4-hydroxyphenyl)-3-[2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121409717
3-[2-benzoyl-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121453308
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121409694
N-methyl-3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453806
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-propanoyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 142772706
N-(4-hydroxyphenyl)-N-(4-methylphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 71696477

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid (CID 121453870) is 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)CN(C(=O)O)C2.
What is the InChIKey of 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is FLIXYTGRIQETNA-AREMUKBSSA-N. The full InChI is InChI=1S/C41H38N4O5/c1-26-19-27-9-5-6-10-28(27)25-44(26)39(47)35-21-30-24-42(41(49)50)23-29(30)20-34(35)38-22-36(37-13-7-8-18-43(37)38)40(48)45(31-11-3-2-4-12-31)32-14-16-33(46)17-15-32/h2-6,9-12,14-17,20-22,26,46H,7-8,13,18-19,23-25H2,1H3,(H,49,50)/t26-/m1/s1.
What are the key properties of 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 666.78 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 121453870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).