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

C37H32FN3O5 — CID 112500255

IUPACN-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C
InChIInChI=1S/C37H32FN3O5/c1-22-15-24-7-4-5-8-25(24)20-40(22)36(43)32-19-35-34(45-21-46-35)18-31(32)33-17-30(23(2)39(33)3)37(44)41(27-11-13-29(42)14-12-27)28-10-6-9-26(38)16-28/h4-14,16-19,22,42H,15,20-21H2,1-3H3/t22-/m1/s1
InChIKeyGMXCDUQCRVZBOA-JOCHJYFZSA-N
MW617.68 g/mol
LogP7.14
Rot. Bonds5

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

N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (PubChem CID 112500255) has the molecular formula C37H32FN3O5 and a molecular weight of 617.68 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
PubChem CID112500255
Molecular FormulaC37H32FN3O5
Molecular Weight617.68 g/mol
Exact Mass617.23
IUPAC NameN-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C
InChIInChI=1S/C37H32FN3O5/c1-22-15-24-7-4-5-8-25(24)20-40(22)36(43)32-19-35-34(45-21-46-35)18-31(32)33-17-30(23(2)39(33)3)37(44)41(27-11-13-29(42)14-12-27)28-10-6-9-26(38)16-28/h4-14,16-19,22,42H,15,20-21H2,1-3H3/t22-/m1/s1
InChIKeyGMXCDUQCRVZBOA-JOCHJYFZSA-N
XLogP7.14
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (CID 112500255) is N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C.
What is the InChIKey of N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The InChIKey is GMXCDUQCRVZBOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H32FN3O5/c1-22-15-24-7-4-5-8-25(24)20-40(22)36(43)32-19-35-34(45-21-46-35)18-31(32)33-17-30(23(2)39(33)3)37(44)41(27-11-13-29(42)14-12-27)28-10-6-9-26(38)16-28/h4-14,16-19,22,42H,15,20-21H2,1-3H3/t22-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).