5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

C43H45FN4O5 — CID 168969710

IUPAC5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C43H45FN4O5/c1-28-31(10-7-11-41(28)52-4)25-47(34-13-15-36(49)16-14-34)43(51)38-24-40(45(3)29(38)2)39-23-33(44)12-17-37(39)42(50)48-26-32-9-6-5-8-30(32)22-35(48)27-46-18-20-53-21-19-46/h5-17,23-24,35,49H,18-22,25-27H2,1-4H3/t35-/m0/s1
InChIKeyCGGFETJEQJPIIS-DHUJRADRSA-N
MW716.85 g/mol
LogP6.91
Rot. Bonds9

About 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 168969710) has the molecular formula C43H45FN4O5 and a molecular weight of 716.85 g/mol. Its IUPAC name is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID168969710
Molecular FormulaC43H45FN4O5
Molecular Weight716.85 g/mol
Exact Mass716.34
IUPAC Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C43H45FN4O5/c1-28-31(10-7-11-41(28)52-4)25-47(34-13-15-36(49)16-14-34)43(51)38-24-40(45(3)29(38)2)39-23-33(44)12-17-37(39)42(50)48-26-32-9-6-5-8-30(32)22-35(48)27-46-18-20-53-21-19-46/h5-17,23-24,35,49H,18-22,25-27H2,1-4H3/t35-/m0/s1
InChIKeyCGGFETJEQJPIIS-DHUJRADRSA-N
XLogP6.91
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 168969710) is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is CGGFETJEQJPIIS-DHUJRADRSA-N. The full InChI is InChI=1S/C43H45FN4O5/c1-28-31(10-7-11-41(28)52-4)25-47(34-13-15-36(49)16-14-34)43(51)38-24-40(45(3)29(38)2)39-23-33(44)12-17-37(39)42(50)48-26-32-9-6-5-8-30(32)22-35(48)27-46-18-20-53-21-19-46/h5-17,23-24,35,49H,18-22,25-27H2,1-4H3/t35-/m0/s1.
What are the key properties of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 716.85 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 168969710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).