N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride

C45H42ClFN4O7 — CID 121409742

IUPACN-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc(OCCN4CCOCC4)c(F)c3)c3ccccn13)OCO2.Cl
InChIInChI=1S/C45H41FN4O7.ClH/c1-29-22-30-6-2-3-7-31(30)27-49(29)44(52)36-26-43-42(56-28-57-43)25-35(36)40-24-37(39-8-4-5-15-48(39)40)45(53)50(32-9-12-34(51)13-10-32)33-11-14-41(38(46)23-33)55-21-18-47-16-19-54-20-17-47;/h2-15,23-26,29,51H,16-22,27-28H2,1H3;1H/t29-;/m1./s1
InChIKeyLJJTVSOUUZGXOS-XXIQNXCHSA-N
MW805.30 g/mol
LogP7.88
Rot. Bonds9

About N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride

N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride (PubChem CID 121409742) has the molecular formula C45H42ClFN4O7 and a molecular weight of 805.30 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride
PubChem CID121409742
Molecular FormulaC45H42ClFN4O7
Molecular Weight805.30 g/mol
Exact Mass804.27
IUPAC NameN-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc(OCCN4CCOCC4)c(F)c3)c3ccccn13)OCO2.Cl
InChIInChI=1S/C45H41FN4O7.ClH/c1-29-22-30-6-2-3-7-31(30)27-49(29)44(52)36-26-43-42(56-28-57-43)25-35(36)40-24-37(39-8-4-5-15-48(39)40)45(53)50(32-9-12-34(51)13-10-32)33-11-14-41(38(46)23-33)55-21-18-47-16-19-54-20-17-47;/h2-15,23-26,29,51H,16-22,27-28H2,1H3;1H/t29-;/m1./s1
InChIKeyLJJTVSOUUZGXOS-XXIQNXCHSA-N
XLogP7.88
TPSA105.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.30
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide
CID 121409782
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride
CID 121409733
3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride
CID 121409798
N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide
CID 112500290
N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
CID 112500262
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-(3-fluoro-4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
CID 112500321
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 140696457
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 90646789
3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)indolizine-1-carboxamide
CID 121409697
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride (CID 121409742) is N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc(OCCN4CCOCC4)c(F)c3)c3ccccn13)OCO2.Cl.
What is the InChIKey of N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride?
The InChIKey is LJJTVSOUUZGXOS-XXIQNXCHSA-N. The full InChI is InChI=1S/C45H41FN4O7.ClH/c1-29-22-30-6-2-3-7-31(30)27-49(29)44(52)36-26-43-42(56-28-57-43)25-35(36)40-24-37(39-8-4-5-15-48(39)40)45(53)50(32-9-12-34(51)13-10-32)33-11-14-41(38(46)23-33)55-21-18-47-16-19-54-20-17-47;/h2-15,23-26,29,51H,16-22,27-28H2,1H3;1H/t29-;/m1./s1.
What are the key properties of N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride?
N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride has a molecular weight of 805.30 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 121409742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).