ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate

C22H24N4O2S — CID 133387229

IUPACethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1
InChIInChI=1S/C22H24N4O2S/c1-3-28-21(27)22(2)9-11-26(13-22)19-17-15-7-4-8-16(15)29-20(17)25-18(24-19)14-6-5-10-23-12-14/h5-6,10,12H,3-4,7-9,11,13H2,1-2H3
InChIKeyIDCVJLDFAWPBHS-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.02
Rot. Bonds4

About ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate

ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate (PubChem CID 133387229) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate
PubChem CID133387229
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Nameethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1
InChIInChI=1S/C22H24N4O2S/c1-3-28-21(27)22(2)9-11-26(13-22)19-17-15-7-4-8-16(15)29-20(17)25-18(24-19)14-6-5-10-23-12-14/h5-6,10,12H,3-4,7-9,11,13H2,1-2H3
InChIKeyIDCVJLDFAWPBHS-UHFFFAOYSA-N
XLogP4.02
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387241
3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 133497862
2-[1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]acetamide
CID 133356003
12-(4-propylpiperazin-4-ium-1-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9195121
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 46797966
(2R)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 122051892
5-methyl-3-[[4-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 55393748
1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 17420312
2-[4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 133286110
N-(5-chloro-2-pyridinyl)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 55816380
4-methyl-6-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127470202

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate (CID 133387229) is ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1.
What is the InChIKey of ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate?
The InChIKey is IDCVJLDFAWPBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-28-21(27)22(2)9-11-26(13-22)19-17-15-7-4-8-16(15)29-20(17)25-18(24-19)14-6-5-10-23-12-14/h5-6,10,12H,3-4,7-9,11,13H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate?
ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate has a molecular weight of 408.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 133387229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).