[3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H46F3N5O6 — CID 121454050

IUPAC[3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cccc(C(F)(F)F)c2)CC3)n1C
InChIInChI=1S/C46H46F3N5O6/c1-29-39(43(56)51(3)35-11-13-37(55)14-12-35)25-42(50(29)2)40-22-31-15-16-53(45(58)60-38-10-6-9-34(24-38)46(47,48)49)26-33(31)23-41(40)44(57)54-27-32-8-5-4-7-30(32)21-36(54)28-52-17-19-59-20-18-52/h4-14,22-25,36,55H,15-21,26-28H2,1-3H3/t36-/m0/s1
InChIKeyYKJJYVRKCSPNJR-BHVANESWSA-N
MW821.90 g/mol
LogP7.46
Rot. Bonds7

About [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121454050) has the molecular formula C46H46F3N5O6 and a molecular weight of 821.90 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121454050
Molecular FormulaC46H46F3N5O6
Molecular Weight821.90 g/mol
Exact Mass821.34
IUPAC Name[3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cccc(C(F)(F)F)c2)CC3)n1C
InChIInChI=1S/C46H46F3N5O6/c1-29-39(43(56)51(3)35-11-13-37(55)14-12-35)25-42(50(29)2)40-22-31-15-16-53(45(58)60-38-10-6-9-34(24-38)46(47,48)49)26-33(31)23-41(40)44(57)54-27-32-8-5-4-7-30(32)21-36(54)28-52-17-19-59-20-18-52/h4-14,22-25,36,55H,15-21,26-28H2,1-3H3/t36-/m0/s1
InChIKeyYKJJYVRKCSPNJR-BHVANESWSA-N
XLogP7.46
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.90
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121454050) is [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2cccc(C(F)(F)F)c2)CC3)n1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YKJJYVRKCSPNJR-BHVANESWSA-N. The full InChI is InChI=1S/C46H46F3N5O6/c1-29-39(43(56)51(3)35-11-13-37(55)14-12-35)25-42(50(29)2)40-22-31-15-16-53(45(58)60-38-10-6-9-34(24-38)46(47,48)49)26-33(31)23-41(40)44(57)54-27-32-8-5-4-7-30(32)21-36(54)28-52-17-19-59-20-18-52/h4-14,22-25,36,55H,15-21,26-28H2,1-3H3/t36-/m0/s1.
What are the key properties of [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 821.90 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121454050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).