5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C43H37N5O3S — CID 71143669

IUPAC5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cc(CN)ccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H37N5O3S/c1-29(2)52(50,51)36-21-19-31(20-22-36)38-26-45-41-40(46-38)39(47-27-32-24-30(25-44)18-23-37(32)42(47)49)28-48(41)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-24,26,28-29H,25,27,44H2,1-2H3
InChIKeyOAJXIMOSACKYPO-UHFFFAOYSA-N
MW703.87 g/mol
LogP7.74
Rot. Bonds9

About 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143669) has the molecular formula C43H37N5O3S and a molecular weight of 703.87 g/mol. Its IUPAC name is 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143669
Molecular FormulaC43H37N5O3S
Molecular Weight703.87 g/mol
Exact Mass703.26
IUPAC Name5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cc(CN)ccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H37N5O3S/c1-29(2)52(50,51)36-21-19-31(20-22-36)38-26-45-41-40(46-38)39(47-27-32-24-30(25-44)18-23-37(32)42(47)49)28-48(41)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-24,26,28-29H,25,27,44H2,1-2H3
InChIKeyOAJXIMOSACKYPO-UHFFFAOYSA-N
XLogP7.74
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143669) is 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cc(CN)ccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is OAJXIMOSACKYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N5O3S/c1-29(2)52(50,51)36-21-19-31(20-22-36)38-26-45-41-40(46-38)39(47-27-32-24-30(25-44)18-23-37(32)42(47)49)28-48(41)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-24,26,28-29H,25,27,44H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 703.87 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).