N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide

C42H42N4O6 — CID 112500290

IUPACN-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1CCN1CCOCC1
InChIInChI=1S/C42H42N4O6/c1-28-22-30-8-6-7-9-31(30)26-45(28)41(48)37-25-40-39(51-27-52-40)24-36(37)38-23-35(29(2)44(38)17-16-43-18-20-50-21-19-43)42(49)46(32-10-4-3-5-11-32)33-12-14-34(47)15-13-33/h3-15,23-25,28,47H,16-22,26-27H2,1-2H3/t28-/m1/s1
InChIKeyMFACRFCIQFEDLF-MUUNZHRXSA-N
MW698.82 g/mol
LogP6.80
Rot. Bonds8

About N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide

N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide (PubChem CID 112500290) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide
PubChem CID112500290
Molecular FormulaC42H42N4O6
Molecular Weight698.82 g/mol
Exact Mass698.31
IUPAC NameN-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1CCN1CCOCC1
InChIInChI=1S/C42H42N4O6/c1-28-22-30-8-6-7-9-31(30)26-45(28)41(48)37-25-40-39(51-27-52-40)24-36(37)38-23-35(29(2)44(38)17-16-43-18-20-50-21-19-43)42(49)46(32-10-4-3-5-11-32)33-12-14-34(47)15-13-33/h3-15,23-25,28,47H,16-22,26-27H2,1-2H3/t28-/m1/s1
InChIKeyMFACRFCIQFEDLF-MUUNZHRXSA-N
XLogP6.80
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide (CID 112500290) is N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1CCN1CCOCC1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide?
The InChIKey is MFACRFCIQFEDLF-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H42N4O6/c1-28-22-30-8-6-7-9-31(30)26-45(28)41(48)37-25-40-39(51-27-52-40)24-36(37)38-23-35(29(2)44(38)17-16-43-18-20-50-21-19-43)42(49)46(32-10-4-3-5-11-32)33-12-14-34(47)15-13-33/h3-15,23-25,28,47H,16-22,26-27H2,1-2H3/t28-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide has a molecular weight of 698.82 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-1-(2-morpholin-4-ylethyl)-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).