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

C40H36N6O5 — CID 121409663

IUPACN-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(cnn4C)c3)c3n1CCNC3)OCO2
InChIInChI=1S/C40H36N6O5/c1-24-15-25-5-3-4-6-26(25)22-45(24)39(48)32-19-38-37(50-23-51-38)18-31(32)35-17-33(36-21-41-13-14-44(35)36)40(49)46(28-7-10-30(47)11-8-28)29-9-12-34-27(16-29)20-42-43(34)2/h3-12,16-20,24,41,47H,13-15,21-23H2,1-2H3/t24-/m1/s1
InChIKeyZOLKHUFHCIUGLN-XMMPIXPASA-N
MW680.77 g/mol
LogP6.14
Rot. Bonds5

About N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindazol-5-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-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 121409663) has the molecular formula C40H36N6O5 and a molecular weight of 680.77 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-(1-methylindazol-5-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-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID121409663
Molecular FormulaC40H36N6O5
Molecular Weight680.77 g/mol
Exact Mass680.27
IUPAC NameN-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(cnn4C)c3)c3n1CCNC3)OCO2
InChIInChI=1S/C40H36N6O5/c1-24-15-25-5-3-4-6-26(25)22-45(24)39(48)32-19-38-37(50-23-51-38)18-31(32)35-17-33(36-21-41-13-14-44(35)36)40(49)46(28-7-10-30(47)11-8-28)29-9-12-34-27(16-29)20-42-43(34)2/h3-12,16-20,24,41,47H,13-15,21-23H2,1-2H3/t24-/m1/s1
InChIKeyZOLKHUFHCIUGLN-XMMPIXPASA-N
XLogP6.14
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-(1-methylindazol-5-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-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide (CID 121409663) is N-(4-hydroxyphenyl)-6-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindazol-5-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-(1-methylindazol-5-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-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(cnn4C)c3)c3n1CCNC3)OCO2.
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-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is ZOLKHUFHCIUGLN-XMMPIXPASA-N. The full InChI is InChI=1S/C40H36N6O5/c1-24-15-25-5-3-4-6-26(25)22-45(24)39(48)32-19-38-37(50-23-51-38)18-31(32)35-17-33(36-21-41-13-14-44(35)36)40(49)46(28-7-10-30(47)11-8-28)29-9-12-34-27(16-29)20-42-43(34)2/h3-12,16-20,24,41,47H,13-15,21-23H2,1-2H3/t24-/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-(1-methylindazol-5-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-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 680.77 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-methylindazol-5-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 121409663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).