6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C40H42F3N5O6 — CID 175232599

About 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175232599) has the molecular formula C40H42F3N5O6 and a molecular weight of 745.80 g/mol. Its IUPAC name is 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 175232599
• Molecular Formula: C40H42F3N5O6
• Molecular Weight: 745.80 g/mol
• Exact Mass: 745.31
• IUPAC Name: 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)CC3)n1CC(F)(F)F
• InChI: InChI=1S/C40H42F3N5O6/c1-25-33(37(50)44(2)30-7-9-32(49)10-8-30)20-36(48(25)24-40(41,42)43)34-18-27-11-12-46(39(52)53)21-29(27)19-35(34)38(51)47-22-28-6-4-3-5-26(28)17-31(47)23-45-13-15-54-16-14-45/h3-10,18-20,31,49H,11-17,21-24H2,1-2H3,(H,52,53)/t31-/m0/s1
• InChIKey: ACMIAHKLBWMAEM-HKBQPEDESA-N
• XLogP: 5.94
• TPSA: 118.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.80
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175232599) is 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-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)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)O)CC3)n1CC(F)(F)F.

What is the InChIKey of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is ACMIAHKLBWMAEM-HKBQPEDESA-N. The full InChI is InChI=1S/C40H42F3N5O6/c1-25-33(37(50)44(2)30-7-9-32(49)10-8-30)20-36(48(25)24-40(41,42)43)34-18-27-11-12-46(39(52)53)21-29(27)19-35(34)38(51)47-22-28-6-4-3-5-26(28)17-31(47)23-45-13-15-54-16-14-45/h3-10,18-20,31,49H,11-17,21-24H2,1-2H3,(H,52,53)/t31-/m0/s1.

What are the key properties of 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 745.80 g/mol, XLogP of 5.94, 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)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175232599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).