N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C45H43F3N4O6 — CID 165155849

IUPACN-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIInChI=1S/C45H43F3N4O6/c46-45(47,48)32-9-5-6-29(20-32)25-51(33-11-13-35(53)14-12-33)44(55)38-22-40(50-15-4-3-10-39(38)50)36-23-41-42(58-28-57-41)24-37(36)43(54)52-26-31-8-2-1-7-30(31)21-34(52)27-49-16-18-56-19-17-49/h1-2,5-9,11-14,20,22-24,34,53H,3-4,10,15-19,21,25-28H2
InChIKeyRROMGFBBVHOPKW-UHFFFAOYSA-N
MW792.86 g/mol
LogP7.69
Rot. Bonds8

About N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 165155849) has the molecular formula C45H43F3N4O6 and a molecular weight of 792.86 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID165155849
Molecular FormulaC45H43F3N4O6
Molecular Weight792.86 g/mol
Exact Mass792.31
IUPAC NameN-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIInChI=1S/C45H43F3N4O6/c46-45(47,48)32-9-5-6-29(20-32)25-51(33-11-13-35(53)14-12-33)44(55)38-22-40(50-15-4-3-10-39(38)50)36-23-41-42(58-28-57-41)24-37(36)43(54)52-26-31-8-2-1-7-30(31)21-34(52)27-49-16-18-56-19-17-49/h1-2,5-9,11-14,20,22-24,34,53H,3-4,10,15-19,21,25-28H2
InChIKeyRROMGFBBVHOPKW-UHFFFAOYSA-N
XLogP7.69
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 165155849) is N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1cccc(C(F)(F)F)c1)c1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is RROMGFBBVHOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3N4O6/c46-45(47,48)32-9-5-6-29(20-32)25-51(33-11-13-35(53)14-12-33)44(55)38-22-40(50-15-4-3-10-39(38)50)36-23-41-42(58-28-57-41)24-37(36)43(54)52-26-31-8-2-1-7-30(31)21-34(52)27-49-16-18-56-19-17-49/h1-2,5-9,11-14,20,22-24,34,53H,3-4,10,15-19,21,25-28H2.
What are the key properties of N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 792.86 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 165155849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).