7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

C16H21N5OS — CID 46958991

IUPAC7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCc1sc2nc(C)n3c(=O)n(CCN4CCCC4)nc3c2c1C
InChIInChI=1S/C16H21N5OS/c1-10-11(2)23-15-13(10)14-18-20(9-8-19-6-4-5-7-19)16(22)21(14)12(3)17-15/h4-9H2,1-3H3
InChIKeyXJKPNGNGHSLVJV-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.13
Rot. Bonds3

About 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (PubChem CID 46958991) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.

Molecular Properties

Compound Name7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
PubChem CID46958991
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCc1sc2nc(C)n3c(=O)n(CCN4CCCC4)nc3c2c1C
InChIInChI=1S/C16H21N5OS/c1-10-11(2)23-15-13(10)14-18-20(9-8-19-6-4-5-7-19)16(22)21(14)12(3)17-15/h4-9H2,1-3H3
InChIKeyXJKPNGNGHSLVJV-UHFFFAOYSA-N
XLogP2.13
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-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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Related Compounds

5,6-dimethyl-3-propyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112036
7-methoxy-4-methyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 16668795
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
4-[2-(dimethylamino)ethyl]-12-ethyl-11-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 95797966
2-(diethylaminomethyl)-5,6-dimethyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39110398
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
1-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidin-2-one
CID 62207968
5,6-dimethyl-2-[(3-morpholin-4-ylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 39148739
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864193
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39111408
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
4-[[5,6-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 133408485

Frequently Asked Questions

What is the IUPAC name of 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-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 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (CID 46958991) is 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-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 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-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 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is Cc1sc2nc(C)n3c(=O)n(CCN4CCCC4)nc3c2c1C.
What is the InChIKey of 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The InChIKey is XJKPNGNGHSLVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-10-11(2)23-15-13(10)14-18-20(9-8-19-6-4-5-7-19)16(22)21(14)12(3)17-15/h4-9H2,1-3H3.
What are the key properties of 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-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 331.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,12-trimethyl-4-(2-pyrrolidin-1-ylethyl)-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 46958991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).