ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate

C17H21N5O3S — CID 55822901

IUPACethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C17H21N5O3S/c1-3-25-16(24)11-4-7-21(8-5-11)10-13-18-19-17-20(2)15(23)14-12(22(13)17)6-9-26-14/h6,9,11H,3-5,7-8,10H2,1-2H3
InChIKeyRDMMQLYSQNQCKQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.42
Rot. Bonds4

About ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate (PubChem CID 55822901) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate
PubChem CID55822901
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Nameethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C17H21N5O3S/c1-3-25-16(24)11-4-7-21(8-5-11)10-13-18-19-17-20(2)15(23)14-12(22(13)17)6-9-26-14/h6,9,11H,3-5,7-8,10H2,1-2H3
InChIKeyRDMMQLYSQNQCKQ-UHFFFAOYSA-N
XLogP1.42
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55865427
8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 87016277
12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 94183797
8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55916026
methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate
CID 60509468
4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide
CID 60508156
8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 47037370
12-[[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 126785636
12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 47055025
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 55728353
8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 15988304
12-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 95630554

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate (CID 55822901) is ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1.
What is the InChIKey of ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate?
The InChIKey is RDMMQLYSQNQCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-25-16(24)11-4-7-21(8-5-11)10-13-18-19-17-20(2)15(23)14-12(22(13)17)6-9-26-14/h6,9,11H,3-5,7-8,10H2,1-2H3.
What are the key properties of ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 55822901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).