11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

C18H19N5OS — CID 95797913

IUPAC11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCc1sc2nc(C(C)C)n3c(=O)n(Cc4cccnc4)nc3c2c1C
InChIInChI=1S/C18H19N5OS/c1-10(2)15-20-17-14(11(3)12(4)25-17)16-21-22(18(24)23(15)16)9-13-6-5-7-19-8-13/h5-8,10H,9H2,1-4H3
InChIKeyZGKTVKLQQSSEQW-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.29
Rot. Bonds3

About 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (PubChem CID 95797913) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.

Molecular Properties

Compound Name11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
PubChem CID95797913
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCc1sc2nc(C(C)C)n3c(=O)n(Cc4cccnc4)nc3c2c1C
InChIInChI=1S/C18H19N5OS/c1-10(2)15-20-17-14(11(3)12(4)25-17)16-21-22(18(24)23(15)16)9-13-6-5-7-19-8-13/h5-8,10H,9H2,1-4H3
InChIKeyZGKTVKLQQSSEQW-UHFFFAOYSA-N
XLogP3.29
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The IUPAC name of 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (CID 95797913) is 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.
What is the SMILES notation for 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The canonical SMILES for 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is Cc1sc2nc(C(C)C)n3c(=O)n(Cc4cccnc4)nc3c2c1C.
What is the InChIKey of 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The InChIKey is ZGKTVKLQQSSEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-10(2)15-20-17-14(11(3)12(4)25-17)16-21-22(18(24)23(15)16)9-13-6-5-7-19-8-13/h5-8,10H,9H2,1-4H3.
What are the key properties of 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one has a molecular weight of 353.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is sourced from PubChem (CID 95797913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).