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

C44H43FN4O6 — CID 165155903

IUPACN-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1cccc(F)c1)c1ccc(O)cc1
InChIInChI=1S/C44H43FN4O6/c45-32-9-5-6-29(20-32)25-48(33-11-13-35(50)14-12-33)44(52)38-22-40(47-15-4-3-10-39(38)47)36-23-41-42(55-28-54-41)24-37(36)43(51)49-26-31-8-2-1-7-30(31)21-34(49)27-46-16-18-53-19-17-46/h1-2,5-9,11-14,20,22-24,34,50H,3-4,10,15-19,21,25-28H2
InChIKeyQCYRNDJPMSCVFT-UHFFFAOYSA-N
MW742.85 g/mol
LogP6.81
Rot. Bonds8

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

N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 165155903) has the molecular formula C44H43FN4O6 and a molecular weight of 742.85 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID165155903
Molecular FormulaC44H43FN4O6
Molecular Weight742.85 g/mol
Exact Mass742.32
IUPAC NameN-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1cccc(F)c1)c1ccc(O)cc1
InChIInChI=1S/C44H43FN4O6/c45-32-9-5-6-29(20-32)25-48(33-11-13-35(50)14-12-33)44(52)38-22-40(47-15-4-3-10-39(38)47)36-23-41-42(55-28-54-41)24-37(36)43(51)49-26-31-8-2-1-7-30(31)21-34(49)27-46-16-18-53-19-17-46/h1-2,5-9,11-14,20,22-24,34,50H,3-4,10,15-19,21,25-28H2
InChIKeyQCYRNDJPMSCVFT-UHFFFAOYSA-N
XLogP6.81
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(4-hydroxyphenyl)-N-[(3-methylphenyl)methyl]-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155907
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
N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155896
N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155825
N-(4-hydroxyphenyl)-N-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155868
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155899
N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 165155880
N-[(3-carbamoylphenyl)methyl]-N-(4-ethoxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155864
N-(4-hydroxyphenyl)-N-(4-methylphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 71696477
3-[6-[(3S)-5-fluoro-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 71695903
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121409694
3-[2,2-dideuterio-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1,5-benzodioxepin-8-yl]-N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 71696158

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 165155903) is N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1cccc(F)c1)c1ccc(O)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is QCYRNDJPMSCVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43FN4O6/c45-32-9-5-6-29(20-32)25-48(33-11-13-35(50)14-12-33)44(52)38-22-40(47-15-4-3-10-39(38)47)36-23-41-42(55-28-54-41)24-37(36)43(51)49-26-31-8-2-1-7-30(31)21-34(49)27-46-16-18-53-19-17-46/h1-2,5-9,11-14,20,22-24,34,50H,3-4,10,15-19,21,25-28H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 742.85 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 165155903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).