5-[5-(difluoromethyl)-4-methyl-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

C45H48F2N4O5 — CID 168969358

IUPAC5-[5-(difluoromethyl)-4-methyl-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(C(F)F)c(C)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C45H48F2N4O5/c1-28-21-40(45(54)51-26-33-10-7-6-9-31(33)22-35(51)27-49-17-19-56-20-18-49)39(23-37(28)43(46)47)41-24-38(30(3)48(41)4)44(53)50(34-13-15-36(52)16-14-34)25-32-11-8-12-42(55-5)29(32)2/h6-16,21,23-24,35,43,52H,17-20,22,25-27H2,1-5H3/t35-/m0/s1
InChIKeyULTYNMMEWVUTJR-DHUJRADRSA-N
MW762.90 g/mol
LogP8.02
Rot. Bonds10

About 5-[5-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-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 168969358) has the molecular formula C45H48F2N4O5 and a molecular weight of 762.90 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-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 CID168969358
Molecular FormulaC45H48F2N4O5
Molecular Weight762.90 g/mol
Exact Mass762.36
IUPAC Name5-[5-(difluoromethyl)-4-methyl-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(C(F)F)c(C)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C45H48F2N4O5/c1-28-21-40(45(54)51-26-33-10-7-6-9-31(33)22-35(51)27-49-17-19-56-20-18-49)39(23-37(28)43(46)47)41-24-38(30(3)48(41)4)44(53)50(34-13-15-36(52)16-14-34)25-32-11-8-12-42(55-5)29(32)2/h6-16,21,23-24,35,43,52H,17-20,22,25-27H2,1-5H3/t35-/m0/s1
InChIKeyULTYNMMEWVUTJR-DHUJRADRSA-N
XLogP8.02
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-(difluoromethyl)-4-methyl-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-[5-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-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 168969358) is 5-[5-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-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(C(F)F)c(C)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of 5-[5-(difluoromethyl)-4-methyl-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 ULTYNMMEWVUTJR-DHUJRADRSA-N. The full InChI is InChI=1S/C45H48F2N4O5/c1-28-21-40(45(54)51-26-33-10-7-6-9-31(33)22-35(51)27-49-17-19-56-20-18-49)39(23-37(28)43(46)47)41-24-38(30(3)48(41)4)44(53)50(34-13-15-36(52)16-14-34)25-32-11-8-12-42(55-5)29(32)2/h6-16,21,23-24,35,43,52H,17-20,22,25-27H2,1-5H3/t35-/m0/s1.
What are the key properties of 5-[5-(difluoromethyl)-4-methyl-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-(difluoromethyl)-4-methyl-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 762.90 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-4-methyl-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 168969358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).