N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide

C30H33N5O3S — CID 59540853

IUPACN-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33N5O3S/c1-4-15-35(39(37,38)24-13-6-5-7-14-24)21-30(2,3)28(36)25-19-31-29-27(25)33-26(20-32-29)22-11-10-12-23(18-22)34-16-8-9-17-34/h4-7,10-14,18-20H,1,8-9,15-17,21H2,2-3H3,(H,31,32)
InChIKeyLQVGGIOYXRAOAV-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.31
Rot. Bonds10

About N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide

N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 59540853) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID59540853
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC NameN-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33N5O3S/c1-4-15-35(39(37,38)24-13-6-5-7-14-24)21-30(2,3)28(36)25-19-31-29-27(25)33-26(20-32-29)22-11-10-12-23(18-22)34-16-8-9-17-34/h4-7,10-14,18-20H,1,8-9,15-17,21H2,2-3H3,(H,31,32)
InChIKeyLQVGGIOYXRAOAV-UHFFFAOYSA-N
XLogP5.31
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide (CID 59540853) is N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is LQVGGIOYXRAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-4-15-35(39(37,38)24-13-6-5-7-14-24)21-30(2,3)28(36)25-19-31-29-27(25)33-26(20-32-29)22-11-10-12-23(18-22)34-16-8-9-17-34/h4-7,10-14,18-20H,1,8-9,15-17,21H2,2-3H3,(H,31,32).
What are the key properties of N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide?
N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 543.69 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-oxo-3-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 59540853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).