6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C20H24N4O4S — CID 90586930

IUPAC6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(S(C)(=O)=O)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H24N4O4S/c1-3-4-9-23-16(20(26)22-11-8-14(13-22)29(2,27)28)12-15-18(23)21-17-7-5-6-10-24(17)19(15)25/h5-7,10,12,14H,3-4,8-9,11,13H2,1-2H3
InChIKeyFVRVCTJBKWLKBE-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.71
Rot. Bonds5

About 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 90586930) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID90586930
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(S(C)(=O)=O)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H24N4O4S/c1-3-4-9-23-16(20(26)22-11-8-14(13-22)29(2,27)28)12-15-18(23)21-17-7-5-6-10-24(17)19(15)25/h5-7,10,12,14H,3-4,8-9,11,13H2,1-2H3
InChIKeyFVRVCTJBKWLKBE-UHFFFAOYSA-N
XLogP1.71
TPSA93.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 90586930) is 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCCCn1c(C(=O)N2CCC(S(C)(=O)=O)C2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is FVRVCTJBKWLKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-4-9-23-16(20(26)22-11-8-14(13-22)29(2,27)28)12-15-18(23)21-17-7-5-6-10-24(17)19(15)25/h5-7,10,12,14H,3-4,8-9,11,13H2,1-2H3.
What are the key properties of 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 416.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 90586930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).