N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

C50H50ClFN4O5 — CID 129161096

IUPACN-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cccc(F)c3-c3ccc(C)cc3)c3n2CCCC3)c1.Cl
InChIInChI=1S/C50H49FN4O5.ClH/c1-33-13-15-34(16-14-33)48-44(51)10-7-12-46(48)55(37-17-19-39(56)20-18-37)50(58)43-30-47(53-23-6-5-11-45(43)53)42-29-40(59-2)21-22-41(42)49(57)54-31-36-9-4-3-8-35(36)28-38(54)32-52-24-26-60-27-25-52;/h3-4,7-10,12-22,29-30,38,56H,5-6,11,23-28,31-32H2,1-2H3;1H/t38-;/m0./s1
InChIKeyLYKYQNFFQXWHJK-KYYDUREMSA-N
MW841.42 g/mol
LogP9.62
Rot. Bonds9

About N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (PubChem CID 129161096) has the molecular formula C50H50ClFN4O5 and a molecular weight of 841.42 g/mol. Its IUPAC name is N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
PubChem CID129161096
Molecular FormulaC50H50ClFN4O5
Molecular Weight841.42 g/mol
Exact Mass840.35
IUPAC NameN-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cccc(F)c3-c3ccc(C)cc3)c3n2CCCC3)c1.Cl
InChIInChI=1S/C50H49FN4O5.ClH/c1-33-13-15-34(16-14-33)48-44(51)10-7-12-46(48)55(37-17-19-39(56)20-18-37)50(58)43-30-47(53-23-6-5-11-45(43)53)42-29-40(59-2)21-22-41(42)49(57)54-31-36-9-4-3-8-35(36)28-38(54)32-52-24-26-60-27-25-52;/h3-4,7-10,12-22,29-30,38,56H,5-6,11,23-28,31-32H2,1-2H3;1H/t38-;/m0./s1
InChIKeyLYKYQNFFQXWHJK-KYYDUREMSA-N
XLogP9.62
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.42
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (CID 129161096) is N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cccc(F)c3-c3ccc(C)cc3)c3n2CCCC3)c1.Cl.
What is the InChIKey of N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
The InChIKey is LYKYQNFFQXWHJK-KYYDUREMSA-N. The full InChI is InChI=1S/C50H49FN4O5.ClH/c1-33-13-15-34(16-14-33)48-44(51)10-7-12-46(48)55(37-17-19-39(56)20-18-37)50(58)43-30-47(53-23-6-5-11-45(43)53)42-29-40(59-2)21-22-41(42)49(57)54-31-36-9-4-3-8-35(36)28-38(54)32-52-24-26-60-27-25-52;/h3-4,7-10,12-22,29-30,38,56H,5-6,11,23-28,31-32H2,1-2H3;1H/t38-;/m0./s1.
What are the key properties of N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?
N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride has a molecular weight of 841.42 g/mol, XLogP of 9.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 129161096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).