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

C43H44N4O7 — CID 112500233

IUPAC1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCN2CCOCC2)OCO3)n1CCO
InChIInChI=1S/C43H44N4O7/c1-29-36(43(51)47(32-9-3-2-4-10-32)33-11-13-35(49)14-12-33)24-39(45(29)17-20-48)37-25-40-41(54-28-53-40)26-38(37)42(50)46-27-31-8-6-5-7-30(31)23-34(46)15-16-44-18-21-52-22-19-44/h2-14,24-26,34,48-49H,15-23,27-28H2,1H3/t34-/m1/s1
InChIKeyQKTZNJLNXMSMRJ-UUWRZZSWSA-N
MW728.85 g/mol
LogP6.16
Rot. Bonds10

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

1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide (PubChem CID 112500233) has the molecular formula C43H44N4O7 and a molecular weight of 728.85 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide
PubChem CID112500233
Molecular FormulaC43H44N4O7
Molecular Weight728.85 g/mol
Exact Mass728.32
IUPAC Name1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCN2CCOCC2)OCO3)n1CCO
InChIInChI=1S/C43H44N4O7/c1-29-36(43(51)47(32-9-3-2-4-10-32)33-11-13-35(49)14-12-33)24-39(45(29)17-20-48)37-25-40-41(54-28-53-40)26-38(37)42(50)46-27-31-8-6-5-7-30(31)23-34(46)15-16-44-18-21-52-22-19-44/h2-14,24-26,34,48-49H,15-23,27-28H2,1H3/t34-/m1/s1
InChIKeyQKTZNJLNXMSMRJ-UUWRZZSWSA-N
XLogP6.16
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide (CID 112500233) is 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CCN2CCOCC2)OCO3)n1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide?
The InChIKey is QKTZNJLNXMSMRJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H44N4O7/c1-29-36(43(51)47(32-9-3-2-4-10-32)33-11-13-35(49)14-12-33)24-39(45(29)17-20-48)37-25-40-41(54-28-53-40)26-38(37)42(50)46-27-31-8-6-5-7-30(31)23-34(46)15-16-44-18-21-52-22-19-44/h2-14,24-26,34,48-49H,15-23,27-28H2,1H3/t34-/m1/s1.
What are the key properties of 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide?
1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide has a molecular weight of 728.85 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-N-(4-hydroxyphenyl)-2-methyl-5-[6-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).