11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H29N5O4S — CID 110227316

IUPAC11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESC=CCS(=O)(=O)N1CCCC1c1cc2nc3c(c(=O)n2[nH]1)CN(C1CCOCC1)CC3
InChIInChI=1S/C21H29N5O4S/c1-2-12-31(28,29)25-8-3-4-19(25)18-13-20-22-17-5-9-24(15-6-10-30-11-7-15)14-16(17)21(27)26(20)23-18/h2,13,15,19,23H,1,3-12,14H2
InChIKeyQQRBBXATEIKGSJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.21
Rot. Bonds5

About 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227316) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227316
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESC=CCS(=O)(=O)N1CCCC1c1cc2nc3c(c(=O)n2[nH]1)CN(C1CCOCC1)CC3
InChIInChI=1S/C21H29N5O4S/c1-2-12-31(28,29)25-8-3-4-19(25)18-13-20-22-17-5-9-24(15-6-10-30-11-7-15)14-16(17)21(27)26(20)23-18/h2,13,15,19,23H,1,3-12,14H2
InChIKeyQQRBBXATEIKGSJ-UHFFFAOYSA-N
XLogP1.21
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227316) is 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is C=CCS(=O)(=O)N1CCCC1c1cc2nc3c(c(=O)n2[nH]1)CN(C1CCOCC1)CC3.
What is the InChIKey of 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QQRBBXATEIKGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-2-12-31(28,29)25-8-3-4-19(25)18-13-20-22-17-5-9-24(15-6-10-30-11-7-15)14-16(17)21(27)26(20)23-18/h2,13,15,19,23H,1,3-12,14H2.
What are the key properties of 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 447.56 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110227316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).