N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide

C35H36N4O5 — CID 90646991

IUPACN-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCC(C)N(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n2c1CNCC2)c1ccc(O)cc1
InChIInChI=1S/C35H36N4O5/c1-21(2)39(25-8-10-26(40)11-9-25)35(42)29-15-30(37-13-12-36-18-31(29)37)27-16-32-33(44-20-43-32)17-28(27)34(41)38-19-24-7-5-4-6-23(24)14-22(38)3/h4-11,15-17,21-22,36,40H,12-14,18-20H2,1-3H3/t22-/m1/s1
InChIKeyGGKWAKQAJLAXDM-JOCHJYFZSA-N
MW592.70 g/mol
LogP5.33
Rot. Bonds5

About N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide

N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 90646991) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID90646991
Molecular FormulaC35H36N4O5
Molecular Weight592.70 g/mol
Exact Mass592.27
IUPAC NameN-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCC(C)N(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n2c1CNCC2)c1ccc(O)cc1
InChIInChI=1S/C35H36N4O5/c1-21(2)39(25-8-10-26(40)11-9-25)35(42)29-15-30(37-13-12-36-18-31(29)37)27-16-32-33(44-20-43-32)17-28(27)34(41)38-19-24-7-5-4-6-23(24)14-22(38)3/h4-11,15-17,21-22,36,40H,12-14,18-20H2,1-3H3/t22-/m1/s1
InChIKeyGGKWAKQAJLAXDM-JOCHJYFZSA-N
XLogP5.33
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide with MolForge

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Related Compounds

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 90646789
methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 121409747
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 90645780
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide
CID 121409782
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
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride
CID 121409733
5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 121453870
N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
CID 112500256
N-(4-hydroxyphenyl)-N-(4-methylphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 71696477
N-(4-hydroxyphenyl)-5-methyl-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide
CID 121362981
N-[(3-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155903
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121454049

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide (CID 90646991) is N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide is CC(C)N(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n2c1CNCC2)c1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is GGKWAKQAJLAXDM-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-21(2)39(25-8-10-26(40)11-9-25)35(42)29-15-30(37-13-12-36-18-31(29)37)27-16-32-33(44-20-43-32)17-28(27)34(41)38-19-24-7-5-4-6-23(24)14-22(38)3/h4-11,15-17,21-22,36,40H,12-14,18-20H2,1-3H3/t22-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide?
N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-propan-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 90646991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).