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

C45H47ClN4O6 — CID 121409694

IUPACN-(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
SMILESCl.O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCCN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C45H46N4O6.ClH/c50-36-17-15-34(16-18-36)49(33-11-2-1-3-12-33)45(52)39-26-41(47-20-7-6-14-40(39)47)37-27-42-43(55-30-54-42)28-38(37)44(51)48-29-32-10-5-4-9-31(32)25-35(48)13-8-19-46-21-23-53-24-22-46;/h1-5,9-12,15-18,26-28,35,50H,6-8,13-14,19-25,29-30H2;1H/t35-;/m1./s1
InChIKeySCSCQIUMIYCYLT-RUQJKXHKSA-N
MW775.35 g/mol
LogP8.01
Rot. Bonds9

About 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

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 (PubChem CID 121409694) has the molecular formula C45H47ClN4O6 and a molecular weight of 775.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID121409694
Molecular FormulaC45H47ClN4O6
Molecular Weight775.35 g/mol
Exact Mass774.32
IUPAC NameN-(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
SMILESCl.O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCCN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C45H46N4O6.ClH/c50-36-17-15-34(16-18-36)49(33-11-2-1-3-12-33)45(52)39-26-41(47-20-7-6-14-40(39)47)37-27-42-43(55-30-54-42)28-38(37)44(51)48-29-32-10-5-4-9-31(32)25-35(48)13-8-19-46-21-23-53-24-22-46;/h1-5,9-12,15-18,26-28,35,50H,6-8,13-14,19-25,29-30H2;1H/t35-;/m1./s1
InChIKeySCSCQIUMIYCYLT-RUQJKXHKSA-N
XLogP8.01
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.35
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
N-(4-hydroxyphenyl)-3-[2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121409717
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-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 131733361
3-[5-chloro-2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121409736
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-[(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
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
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)-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-(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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCCN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is SCSCQIUMIYCYLT-RUQJKXHKSA-N. The full InChI is InChI=1S/C45H46N4O6.ClH/c50-36-17-15-34(16-18-36)49(33-11-2-1-3-12-33)45(52)39-26-41(47-20-7-6-14-40(39)47)37-27-42-43(55-30-54-42)28-38(37)44(51)48-29-32-10-5-4-9-31(32)25-35(48)13-8-19-46-21-23-53-24-22-46;/h1-5,9-12,15-18,26-28,35,50H,6-8,13-14,19-25,29-30H2;1H/t35-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 775.35 g/mol, XLogP of 8.01, 9 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-[(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 is sourced from PubChem (CID 121409694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).