(2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide

C20H24N6O5S — CID 50907211

IUPAC(2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCC[C@@H]3C(=O)NS(C)(=O)=O)c2cc1C
InChIInChI=1S/C20H24N6O5S/c1-11-9-13-15(10-12(11)2)26(17-16(21-13)19(28)23-20(29)22-17)8-7-25-6-4-5-14(25)18(27)24-32(3,30)31/h9-10,14H,4-8H2,1-3H3,(H,24,27)(H,23,28,29)/t14-/m1/s1
InChIKeyVYDCQEUODANHLY-CQSZACIVSA-N
MW460.52 g/mol
LogP-0.26
Rot. Bonds5

About (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide

(2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 50907211) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID50907211
Molecular FormulaC20H24N6O5S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Name(2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCC[C@@H]3C(=O)NS(C)(=O)=O)c2cc1C
InChIInChI=1S/C20H24N6O5S/c1-11-9-13-15(10-12(11)2)26(17-16(21-13)19(28)23-20(29)22-17)8-7-25-6-4-5-14(25)18(27)24-32(3,30)31/h9-10,14H,4-8H2,1-3H3,(H,24,27)(H,23,28,29)/t14-/m1/s1
InChIKeyVYDCQEUODANHLY-CQSZACIVSA-N
XLogP-0.26
TPSA147.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide (CID 50907211) is (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCC[C@@H]3C(=O)NS(C)(=O)=O)c2cc1C.
What is the InChIKey of (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is VYDCQEUODANHLY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N6O5S/c1-11-9-13-15(10-12(11)2)26(17-16(21-13)19(28)23-20(29)22-17)8-7-25-6-4-5-14(25)18(27)24-32(3,30)31/h9-10,14H,4-8H2,1-3H3,(H,24,27)(H,23,28,29)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide?
(2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 460.52 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50907211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).