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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide

C50H62N4O8SSi — CID 168969406

IUPACN-[(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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c1C
InChIInChI=1S/C50H62N4O8SSi/c1-35-38(14-11-15-48(35)59-4)31-53(40-16-18-42(19-17-40)62-34-61-26-27-64(6,7)8)50(56)45-30-47(51(3)36(45)2)46-29-43(63(5,57)58)20-21-44(46)49(55)54-32-39-13-10-9-12-37(39)28-41(54)33-52-22-24-60-25-23-52/h9-21,29-30,41H,22-28,31-34H2,1-8H3/t41-/m0/s1
InChIKeyRFEFNCQZHVIBDF-RWYGWLOXSA-N
MW907.22 g/mol
LogP8.16
Rot. Bonds16

About 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide

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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 168969406) has the molecular formula C50H62N4O8SSi and a molecular weight of 907.22 g/mol. Its IUPAC name is 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID168969406
Molecular FormulaC50H62N4O8SSi
Molecular Weight907.22 g/mol
Exact Mass906.41
IUPAC NameN-[(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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c1C
InChIInChI=1S/C50H62N4O8SSi/c1-35-38(14-11-15-48(35)59-4)31-53(40-16-18-42(19-17-40)62-34-61-26-27-64(6,7)8)50(56)45-30-47(51(3)36(45)2)46-29-43(63(5,57)58)20-21-44(46)49(55)54-32-39-13-10-9-12-37(39)28-41(54)33-52-22-24-60-25-23-52/h9-21,29-30,41H,22-28,31-34H2,1-8H3/t41-/m0/s1
InChIKeyRFEFNCQZHVIBDF-RWYGWLOXSA-N
XLogP8.16
TPSA119.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.22
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide (CID 168969406) is 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 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]-N-[4-(2-trimethylsilylethoxymethoxy)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(OCOCC[Si](C)(C)C)cc2)c1C.
What is the InChIKey of 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is RFEFNCQZHVIBDF-RWYGWLOXSA-N. The full InChI is InChI=1S/C50H62N4O8SSi/c1-35-38(14-11-15-48(35)59-4)31-53(40-16-18-42(19-17-40)62-34-61-26-27-64(6,7)8)50(56)45-30-47(51(3)36(45)2)46-29-43(63(5,57)58)20-21-44(46)49(55)54-32-39-13-10-9-12-37(39)28-41(54)33-52-22-24-60-25-23-52/h9-21,29-30,41H,22-28,31-34H2,1-8H3/t41-/m0/s1.
What are the key properties of 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide?
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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 907.22 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 168969406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).