5-[4,5-difluoro-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

C43H44F2N4O5 — CID 168969610

IUPAC5-[4,5-difluoro-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)c(F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C43H44F2N4O5/c1-27-30(10-7-11-41(27)53-4)24-48(32-12-14-34(50)15-13-32)42(51)35-23-40(46(3)28(35)2)36-21-38(44)39(45)22-37(36)43(52)49-25-31-9-6-5-8-29(31)20-33(49)26-47-16-18-54-19-17-47/h5-15,21-23,33,50H,16-20,24-26H2,1-4H3/t33-/m0/s1
InChIKeyJLTXNJCEERGNMK-XIFFEERXSA-N
MW734.84 g/mol
LogP7.05
Rot. Bonds9

About 5-[4,5-difluoro-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-[4,5-difluoro-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 168969610) has the molecular formula C43H44F2N4O5 and a molecular weight of 734.84 g/mol. Its IUPAC name is 5-[4,5-difluoro-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-[4,5-difluoro-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 CID168969610
Molecular FormulaC43H44F2N4O5
Molecular Weight734.84 g/mol
Exact Mass734.33
IUPAC Name5-[4,5-difluoro-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)c(F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C43H44F2N4O5/c1-27-30(10-7-11-41(27)53-4)24-48(32-12-14-34(50)15-13-32)42(51)35-23-40(46(3)28(35)2)36-21-38(44)39(45)22-37(36)43(52)49-25-31-9-6-5-8-29(31)20-33(49)26-47-16-18-54-19-17-47/h5-15,21-23,33,50H,16-20,24-26H2,1-4H3/t33-/m0/s1
InChIKeyJLTXNJCEERGNMK-XIFFEERXSA-N
XLogP7.05
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4,5-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4,5-difluoro-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-[4,5-difluoro-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 168969610) is 5-[4,5-difluoro-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-[4,5-difluoro-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-[4,5-difluoro-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)c(F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of 5-[4,5-difluoro-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 JLTXNJCEERGNMK-XIFFEERXSA-N. The full InChI is InChI=1S/C43H44F2N4O5/c1-27-30(10-7-11-41(27)53-4)24-48(32-12-14-34(50)15-13-32)42(51)35-23-40(46(3)28(35)2)36-21-38(44)39(45)22-37(36)43(52)49-25-31-9-6-5-8-29(31)20-33(49)26-47-16-18-54-19-17-47/h5-15,21-23,33,50H,16-20,24-26H2,1-4H3/t33-/m0/s1.
What are the key properties of 5-[4,5-difluoro-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-[4,5-difluoro-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 734.84 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-difluoro-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 168969610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).