5-[4-(difluoromethoxy)-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

C44H46F2N4O6 — CID 168969448

IUPAC5-[4-(difluoromethoxy)-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(-c3ccc(OC(F)F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C44H46F2N4O6/c1-28-31(10-7-11-41(28)54-4)25-49(33-12-14-35(51)15-13-33)42(52)38-24-40(47(3)29(38)2)37-17-16-36(56-44(45)46)23-39(37)43(53)50-26-32-9-6-5-8-30(32)22-34(50)27-48-18-20-55-21-19-48/h5-17,23-24,34,44,51H,18-22,25-27H2,1-4H3/t34-/m0/s1
InChIKeyHSUHJQSHVZOZSX-UMSFTDKQSA-N
MW764.87 g/mol
LogP7.37
Rot. Bonds11

About 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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 168969448) has the molecular formula C44H46F2N4O6 and a molecular weight of 764.87 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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 CID168969448
Molecular FormulaC44H46F2N4O6
Molecular Weight764.87 g/mol
Exact Mass764.34
IUPAC Name5-[4-(difluoromethoxy)-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(-c3ccc(OC(F)F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C44H46F2N4O6/c1-28-31(10-7-11-41(28)54-4)25-49(33-12-14-35(51)15-13-33)42(52)38-24-40(47(3)29(38)2)37-17-16-36(56-44(45)46)23-39(37)43(53)50-26-32-9-6-5-8-30(32)22-34(50)27-48-18-20-55-21-19-48/h5-17,23-24,34,44,51H,18-22,25-27H2,1-4H3/t34-/m0/s1
InChIKeyHSUHJQSHVZOZSX-UMSFTDKQSA-N
XLogP7.37
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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 168969448) is 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(-c3ccc(OC(F)F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of 5-[4-(difluoromethoxy)-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 HSUHJQSHVZOZSX-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H46F2N4O6/c1-28-31(10-7-11-41(28)54-4)25-49(33-12-14-35(51)15-13-33)42(52)38-24-40(47(3)29(38)2)37-17-16-36(56-44(45)46)23-39(37)43(53)50-26-32-9-6-5-8-30(32)22-34(50)27-48-18-20-55-21-19-48/h5-17,23-24,34,44,51H,18-22,25-27H2,1-4H3/t34-/m0/s1.
What are the key properties of 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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 764.87 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-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 168969448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).