[4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C48H48F3N5O6 — CID 121453982

IUPAC[4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(C(F)(F)F)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1
InChIInChI=1S/C48H48F3N5O6/c1-52(36-11-13-38(57)14-12-36)45(58)42-27-44(55-18-5-4-8-43(42)55)40-25-32-17-19-54(47(60)62-39-15-9-35(10-16-39)48(49,50)51)28-34(32)26-41(40)46(59)56-29-33-7-3-2-6-31(33)24-37(56)30-53-20-22-61-23-21-53/h2-3,6-7,9-16,25-27,37,57H,4-5,8,17-24,28-30H2,1H3/t37-/m0/s1
InChIKeyITCOYTHHNYPPDK-QNGWXLTQSA-N
MW847.94 g/mol
LogP7.95
Rot. Bonds7

About [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453982) has the molecular formula C48H48F3N5O6 and a molecular weight of 847.94 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-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[4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453982
Molecular FormulaC48H48F3N5O6
Molecular Weight847.94 g/mol
Exact Mass847.36
IUPAC Name[4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(C(F)(F)F)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1
InChIInChI=1S/C48H48F3N5O6/c1-52(36-11-13-38(57)14-12-36)45(58)42-27-44(55-18-5-4-8-43(42)55)40-25-32-17-19-54(47(60)62-39-15-9-35(10-16-39)48(49,50)51)28-34(32)26-41(40)46(59)56-29-33-7-3-2-6-31(33)24-37(56)30-53-20-22-61-23-21-53/h2-3,6-7,9-16,25-27,37,57H,4-5,8,17-24,28-30H2,1H3/t37-/m0/s1
InChIKeyITCOYTHHNYPPDK-QNGWXLTQSA-N
XLogP7.95
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.94
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-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 [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-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 [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453982) is [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-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 [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-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 [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(C(F)(F)F)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ITCOYTHHNYPPDK-QNGWXLTQSA-N. The full InChI is InChI=1S/C48H48F3N5O6/c1-52(36-11-13-38(57)14-12-36)45(58)42-27-44(55-18-5-4-8-43(42)55)40-25-32-17-19-54(47(60)62-39-15-9-35(10-16-39)48(49,50)51)28-34(32)26-41(40)46(59)56-29-33-7-3-2-6-31(33)24-37(56)30-53-20-22-61-23-21-53/h2-3,6-7,9-16,25-27,37,57H,4-5,8,17-24,28-30H2,1H3/t37-/m0/s1.
What are the key properties of [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-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 847.94 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-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 121453982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).