6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C40H45N5O6 — CID 175232652

IUPAC6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C(=O)N(CCN2CCOCC2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)O)CC3)n1C
InChIInChI=1S/C40H45N5O6/c1-26-20-28-6-4-5-7-30(28)25-45(26)39(48)36-22-31-24-43(40(49)50)13-12-29(31)21-35(36)37-23-34(27(2)41(37)3)38(47)44(32-8-10-33(46)11-9-32)15-14-42-16-18-51-19-17-42/h4-11,21-23,26,46H,12-20,24-25H2,1-3H3,(H,49,50)/t26-/m1/s1
InChIKeyPLYIGJNMVKLUAC-AREMUKBSSA-N
MW691.83 g/mol
LogP5.31
Rot. Bonds7

About 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175232652) has the molecular formula C40H45N5O6 and a molecular weight of 691.83 g/mol. Its IUPAC name is 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175232652
Molecular FormulaC40H45N5O6
Molecular Weight691.83 g/mol
Exact Mass691.34
IUPAC Name6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C(=O)N(CCN2CCOCC2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)O)CC3)n1C
InChIInChI=1S/C40H45N5O6/c1-26-20-28-6-4-5-7-30(28)25-45(26)39(48)36-22-31-24-43(40(49)50)13-12-29(31)21-35(36)37-23-34(27(2)41(37)3)38(47)44(32-8-10-33(46)11-9-32)15-14-42-16-18-51-19-17-42/h4-11,21-23,26,46H,12-20,24-25H2,1-3H3,(H,49,50)/t26-/m1/s1
InChIKeyPLYIGJNMVKLUAC-AREMUKBSSA-N
XLogP5.31
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175232652) is 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(C(=O)N(CCN2CCOCC2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)O)CC3)n1C.
What is the InChIKey of 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is PLYIGJNMVKLUAC-AREMUKBSSA-N. The full InChI is InChI=1S/C40H45N5O6/c1-26-20-28-6-4-5-7-30(28)25-45(26)39(48)36-22-31-24-43(40(49)50)13-12-29(31)21-35(36)37-23-34(27(2)41(37)3)38(47)44(32-8-10-33(46)11-9-32)15-14-42-16-18-51-19-17-42/h4-11,21-23,26,46H,12-20,24-25H2,1-3H3,(H,49,50)/t26-/m1/s1.
What are the key properties of 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 691.83 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-hydroxyphenyl)-(2-morpholin-4-ylethyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175232652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).