12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H27N5O2S — CID 110227226

IUPAC12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCc2c(nc3cc(C4CCCN4Cc4ccsc4)[nH]n3c2=O)C1
InChIInChI=1S/C22H27N5O2S/c1-14(2)21(28)26-8-5-16-18(12-26)23-20-10-17(24-27(20)22(16)29)19-4-3-7-25(19)11-15-6-9-30-13-15/h6,9-10,13-14,19,24H,3-5,7-8,11-12H2,1-2H3
InChIKeyRBDTZBYBRMZABI-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.96
Rot. Bonds4

About 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227226) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227226
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCc2c(nc3cc(C4CCCN4Cc4ccsc4)[nH]n3c2=O)C1
InChIInChI=1S/C22H27N5O2S/c1-14(2)21(28)26-8-5-16-18(12-26)23-20-10-17(24-27(20)22(16)29)19-4-3-7-25(19)11-15-6-9-30-13-15/h6,9-10,13-14,19,24H,3-5,7-8,11-12H2,1-2H3
InChIKeyRBDTZBYBRMZABI-UHFFFAOYSA-N
XLogP2.96
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-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 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227226) is 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)C(=O)N1CCc2c(nc3cc(C4CCCN4Cc4ccsc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is RBDTZBYBRMZABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14(2)21(28)26-8-5-16-18(12-26)23-20-10-17(24-27(20)22(16)29)19-4-3-7-25(19)11-15-6-9-30-13-15/h6,9-10,13-14,19,24H,3-5,7-8,11-12H2,1-2H3.
What are the key properties of 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 425.56 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylpropanoyl)-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110227226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).