N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

C60H71N7O6Si — CID 174146944

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
SMILESCc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc(C#N)n1C
InChIInChI=1S/C60H71N7O6Si/c1-40-31-44-13-11-12-14-46(44)39-66(40)58(69)54-34-47-38-65(57(68)32-43-15-19-50(20-16-43)72-30-27-64-25-28-71-29-26-64)24-23-45(47)33-53(54)56-36-52(41(2)63(56)8)59(70)67(55-35-49(37-61)62(7)42(55)3)48-17-21-51(22-18-48)73-74(9,10)60(4,5)6/h11-22,33-36,40H,23-32,38-39H2,1-10H3
InChIKeyIPIJYHYZAMIMPN-UHFFFAOYSA-N
MW1014.36 g/mol
LogP10.31
Rot. Bonds13

About N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 174146944) has the molecular formula C60H71N7O6Si and a molecular weight of 1014.36 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
PubChem CID174146944
Molecular FormulaC60H71N7O6Si
Molecular Weight1014.36 g/mol
Exact Mass1013.52
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
SMILESCc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc(C#N)n1C
InChIInChI=1S/C60H71N7O6Si/c1-40-31-44-13-11-12-14-46(44)39-66(40)58(69)54-34-47-38-65(57(68)32-43-15-19-50(20-16-43)72-30-27-64-25-28-71-29-26-64)24-23-45(47)33-53(54)56-36-52(41(2)63(56)8)59(70)67(55-35-49(37-61)62(7)42(55)3)48-17-21-51(22-18-48)73-74(9,10)60(4,5)6/h11-22,33-36,40H,23-32,38-39H2,1-10H3
InChIKeyIPIJYHYZAMIMPN-UHFFFAOYSA-N
XLogP10.31
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.36
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 174146944) is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc(C#N)n1C.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
The InChIKey is IPIJYHYZAMIMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71N7O6Si/c1-40-31-44-13-11-12-14-46(44)39-66(40)58(69)54-34-47-38-65(57(68)32-43-15-19-50(20-16-43)72-30-27-64-25-28-71-29-26-64)24-23-45(47)33-53(54)56-36-52(41(2)63(56)8)59(70)67(55-35-49(37-61)62(7)42(55)3)48-17-21-51(22-18-48)73-74(9,10)60(4,5)6/h11-22,33-36,40H,23-32,38-39H2,1-10H3.
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 1014.36 g/mol, XLogP of 10.31, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 174146944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).