ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate

C21H30N6O2 — CID 175976213

IUPACethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCc3ccc(-n4nc(N)nc4N)cc3CC2)CC1
InChIInChI=1S/C21H30N6O2/c1-2-29-19(28)15-9-11-26(12-10-15)17-6-3-14-4-8-18(13-16(14)5-7-17)27-21(23)24-20(22)25-27/h4,8,13,15,17H,2-3,5-7,9-12H2,1H3,(H4,22,23,24,25)
InChIKeyPQUYORVCGBVROG-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.95
Rot. Bonds4

About ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate

ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate (PubChem CID 175976213) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate
PubChem CID175976213
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nameethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCc3ccc(-n4nc(N)nc4N)cc3CC2)CC1
InChIInChI=1S/C21H30N6O2/c1-2-29-19(28)15-9-11-26(12-10-15)17-6-3-14-4-8-18(13-16(14)5-7-17)27-21(23)24-20(22)25-27/h4,8,13,15,17H,2-3,5-7,9-12H2,1H3,(H4,22,23,24,25)
InChIKeyPQUYORVCGBVROG-UHFFFAOYSA-N
XLogP1.95
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
ethyl 1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidine-4-carboxylate
CID 174358770
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid
CID 167464338
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate
CID 70669914
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone
CID 174586544
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-(3-oxo-2H-1,2,4-triazin-5-yl)piperidine-4-carboxylate
CID 9124455

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate (CID 175976213) is ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CCc3ccc(-n4nc(N)nc4N)cc3CC2)CC1.
What is the InChIKey of ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate?
The InChIKey is PQUYORVCGBVROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-2-29-19(28)15-9-11-26(12-10-15)17-6-3-14-4-8-18(13-16(14)5-7-17)27-21(23)24-20(22)25-27/h4,8,13,15,17H,2-3,5-7,9-12H2,1H3,(H4,22,23,24,25).
What are the key properties of ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate?
ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,5-diamino-1,2,4-triazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 175976213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).