5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid

C45H47N5O6 — CID 121453424

IUPAC5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCc1c(C(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)C3)n1C
InChIInChI=1S/C45H47N5O6/c1-30-39(43(51)47(3)36-13-15-38(16-14-36)56-29-31-9-5-4-6-10-31)24-42(46(30)2)40-22-34-25-49(45(53)54)26-35(34)23-41(40)44(52)50-27-33-12-8-7-11-32(33)21-37(50)28-48-17-19-55-20-18-48/h4-16,22-24,37H,17-21,25-29H2,1-3H3,(H,53,54)/t37-/m0/s1
InChIKeyNJMRJHAOQFLOEP-QNGWXLTQSA-N
MW753.90 g/mol
LogP6.75
Rot. Bonds9

About 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid

5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 121453424) has the molecular formula C45H47N5O6 and a molecular weight of 753.90 g/mol. Its IUPAC name is 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID121453424
Molecular FormulaC45H47N5O6
Molecular Weight753.90 g/mol
Exact Mass753.35
IUPAC Name5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCc1c(C(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)C3)n1C
InChIInChI=1S/C45H47N5O6/c1-30-39(43(51)47(3)36-13-15-38(16-14-36)56-29-31-9-5-4-6-10-31)24-42(46(30)2)40-22-34-25-49(45(53)54)26-35(34)23-41(40)44(52)50-27-33-12-8-7-11-32(33)21-37(50)28-48-17-19-55-20-18-48/h4-16,22-24,37H,17-21,25-29H2,1-3H3,(H,53,54)/t37-/m0/s1
InChIKeyNJMRJHAOQFLOEP-QNGWXLTQSA-N
XLogP6.75
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid (CID 121453424) is 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid is Cc1c(C(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)C3)n1C.
What is the InChIKey of 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is NJMRJHAOQFLOEP-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H47N5O6/c1-30-39(43(51)47(3)36-13-15-38(16-14-36)56-29-31-9-5-4-6-10-31)24-42(46(30)2)40-22-34-25-49(45(53)54)26-35(34)23-41(40)44(52)50-27-33-12-8-7-11-32(33)21-37(50)28-48-17-19-55-20-18-48/h4-16,22-24,37H,17-21,25-29H2,1-3H3,(H,53,54)/t37-/m0/s1.
What are the key properties of 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid?
5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 753.90 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 121453424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).