N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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

C55H59N7O6 — CID 169157501

IUPACN-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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
SMILESCCn1c(C#N)cc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C55H59N7O6/c1-6-60-38(4)51(31-45(60)33-56)62(44-13-15-46(63)16-14-44)55(66)48-32-52(57(5)37(48)3)49-29-41-19-20-59(53(64)28-39-11-17-47(18-12-39)68-26-23-58-21-24-67-25-22-58)34-43(41)30-50(49)54(65)61-35-42-10-8-7-9-40(42)27-36(61)2/h7-18,29-32,36,63H,6,19-28,34-35H2,1-5H3/t36-/m1/s1
InChIKeyUDXCBVQWNKGPOS-PSXMRANNSA-N
MW914.12 g/mol
LogP8.11
Rot. Bonds12

About N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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 169157501) has the molecular formula C55H59N7O6 and a molecular weight of 914.12 g/mol. Its IUPAC name is N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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 CID169157501
Molecular FormulaC55H59N7O6
Molecular Weight914.12 g/mol
Exact Mass913.45
IUPAC NameN-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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
SMILESCCn1c(C#N)cc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)c1C
InChIInChI=1S/C55H59N7O6/c1-6-60-38(4)51(31-45(60)33-56)62(44-13-15-46(63)16-14-44)55(66)48-32-52(57(5)37(48)3)49-29-41-19-20-59(53(64)28-39-11-17-47(18-12-39)68-26-23-58-21-24-67-25-22-58)34-43(41)30-50(49)54(65)61-35-42-10-8-7-9-40(42)27-36(61)2/h7-18,29-32,36,63H,6,19-28,34-35H2,1-5H3/t36-/m1/s1
InChIKeyUDXCBVQWNKGPOS-PSXMRANNSA-N
XLogP8.11
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.12
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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 169157501) is N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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 CCn1c(C#N)cc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)c1C.
What is the InChIKey of N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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 UDXCBVQWNKGPOS-PSXMRANNSA-N. The full InChI is InChI=1S/C55H59N7O6/c1-6-60-38(4)51(31-45(60)33-56)62(44-13-15-46(63)16-14-44)55(66)48-32-52(57(5)37(48)3)49-29-41-19-20-59(53(64)28-39-11-17-47(18-12-39)68-26-23-58-21-24-67-25-22-58)34-43(41)30-50(49)54(65)61-35-42-10-8-7-9-40(42)27-36(61)2/h7-18,29-32,36,63H,6,19-28,34-35H2,1-5H3/t36-/m1/s1.
What are the key properties of N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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 914.12 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-1-ethyl-2-methylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-[(3R)-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 169157501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).