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

C39H40N6O6 — CID 112500284

IUPACN-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(CN3CCOCC3)n1C)OCO2
InChIInChI=1S/C39H40N6O6/c1-25-16-26-6-4-5-7-27(26)21-44(25)38(47)32-19-37-36(50-24-51-37)18-31(32)34-17-33(35(42(34)3)23-43-12-14-49-15-13-43)39(48)45(29-20-40-41(2)22-29)28-8-10-30(46)11-9-28/h4-11,17-20,22,25,46H,12-16,21,23-24H2,1-3H3/t25-/m1/s1
InChIKeyAUUWNFSHTYERRJ-RUZDIDTESA-N
MW688.79 g/mol
LogP5.26
Rot. Bonds7

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

N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide (PubChem CID 112500284) has the molecular formula C39H40N6O6 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide
PubChem CID112500284
Molecular FormulaC39H40N6O6
Molecular Weight688.79 g/mol
Exact Mass688.30
IUPAC NameN-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(CN3CCOCC3)n1C)OCO2
InChIInChI=1S/C39H40N6O6/c1-25-16-26-6-4-5-7-27(26)21-44(25)38(47)32-19-37-36(50-24-51-37)18-31(32)34-17-33(35(42(34)3)23-43-12-14-49-15-13-43)39(48)45(29-20-40-41(2)22-29)28-8-10-30(46)11-9-28/h4-11,17-20,22,25,46H,12-16,21,23-24H2,1-3H3/t25-/m1/s1
InChIKeyAUUWNFSHTYERRJ-RUZDIDTESA-N
XLogP5.26
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide (CID 112500284) is N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(CN3CCOCC3)n1C)OCO2.
What is the InChIKey of N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is AUUWNFSHTYERRJ-RUZDIDTESA-N. The full InChI is InChI=1S/C39H40N6O6/c1-25-16-26-6-4-5-7-27(26)21-44(25)38(47)32-19-37-36(50-24-51-37)18-31(32)34-17-33(35(42(34)3)23-43-12-14-49-15-13-43)39(48)45(29-20-40-41(2)22-29)28-8-10-30(46)11-9-28/h4-11,17-20,22,25,46H,12-16,21,23-24H2,1-3H3/t25-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 688.79 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1-methyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).