ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate

C24H26N4O4S — CID 142402539

IUPACethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CC=CN=C2Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O
InChIInChI=1S/C24H26N4O4S/c1-3-32-23(31)18-13-15-17(33-18)8-7-11-25-20(15)26-16-12-14(2)19-21(29)27-24(28(19)22(16)30)9-5-4-6-10-24/h7,11-13H,3-6,8-10H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyGEOGFGQSPXZPCN-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.68
Rot. Bonds3

About ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate

ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate (PubChem CID 142402539) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate
PubChem CID142402539
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Nameethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)CC=CN=C2Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O
InChIInChI=1S/C24H26N4O4S/c1-3-32-23(31)18-13-15-17(33-18)8-7-11-25-20(15)26-16-12-14(2)19-21(29)27-24(28(19)22(16)30)9-5-4-6-10-24/h7,11-13H,3-6,8-10H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyGEOGFGQSPXZPCN-UHFFFAOYSA-N
XLogP3.68
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 142402596
6-[(6-amino-2-oxo-1H-pyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118604458
6-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 162650689
N-[5-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-6-yl)amino]pyridazin-3-yl]cyclopropanecarboxamide
CID 162431109
8-methyl-6-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-1,5-dione
CID 135259019
6-[[6-(ethylamino)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-oxane]-1,5-dione
CID 172572670
6-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-oxane]-1,5-dione
CID 162431069
CID 166460767
CID 166460767
1,5-dimethyl-7-[(2-oxo-3H-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-4,8-dione
CID 146651074
ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate
CID 58539987
6-[(6-amino-5-methoxypyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 123831332
N-[6-[(1',8-dimethyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl)amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 118598914

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate?
The IUPAC name of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate (CID 142402539) is ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate?
The canonical SMILES for ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate is CCOC(=O)c1cc2c(s1)CC=CN=C2Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O.
What is the InChIKey of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate?
The InChIKey is GEOGFGQSPXZPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-3-32-23(31)18-13-15-17(33-18)8-7-11-25-20(15)26-16-12-14(2)19-21(29)27-24(28(19)22(16)30)9-5-4-6-10-24/h7,11-13H,3-6,8-10H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate?
ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate is sourced from PubChem (CID 142402539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).