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

C44H48N4O7S — CID 168969689

IUPACN-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C44H48N4O7S/c1-29-32(11-8-12-42(29)54-4)26-47(34-13-15-36(49)16-14-34)44(51)39-25-41(45(3)30(39)2)40-24-37(56(5,52)53)17-18-38(40)43(50)48-27-33-10-7-6-9-31(33)23-35(48)28-46-19-21-55-22-20-46/h6-18,24-25,35,49H,19-23,26-28H2,1-5H3/t35-/m0/s1
InChIKeyUDFWHSSHJQNBOY-DHUJRADRSA-N
MW776.96 g/mol
LogP6.17
Rot. Bonds10

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

N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (PubChem CID 168969689) has the molecular formula C44H48N4O7S and a molecular weight of 776.96 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
PubChem CID168969689
Molecular FormulaC44H48N4O7S
Molecular Weight776.96 g/mol
Exact Mass776.32
IUPAC NameN-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C44H48N4O7S/c1-29-32(11-8-12-42(29)54-4)26-47(34-13-15-36(49)16-14-34)44(51)39-25-41(45(3)30(39)2)40-24-37(56(5,52)53)17-18-38(40)43(50)48-27-33-10-7-6-9-31(33)23-35(48)28-46-19-21-55-22-20-46/h6-18,24-25,35,49H,19-23,26-28H2,1-5H3/t35-/m0/s1
InChIKeyUDFWHSSHJQNBOY-DHUJRADRSA-N
XLogP6.17
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (CID 168969689) is N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The InChIKey is UDFWHSSHJQNBOY-DHUJRADRSA-N. The full InChI is InChI=1S/C44H48N4O7S/c1-29-32(11-8-12-42(29)54-4)26-47(34-13-15-36(49)16-14-34)44(51)39-25-41(45(3)30(39)2)40-24-37(56(5,52)53)17-18-38(40)43(50)48-27-33-10-7-6-9-31(33)23-35(48)28-46-19-21-55-22-20-46/h6-18,24-25,35,49H,19-23,26-28H2,1-5H3/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 776.96 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 168969689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).