ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate

C22H25N5O4 — CID 3807857

IUPACethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate
SMILES[H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1C
InChIInChI=1S/C22H25N5O4/c1-4-31-22(30)14-7-10-26(11-8-14)20(28)15-12-16-19(25(3)17(15)23)24-18-13(2)6-5-9-27(18)21(16)29/h5-6,9,12,14,23H,4,7-8,10-11H2,1-3H3/b23-17-
InChIKeyPRQRGCPRBHWUOK-QJOMJCCJSA-N
MW423.47 g/mol
LogP1.39
Rot. Bonds3

About ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate

ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate (PubChem CID 3807857) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate
PubChem CID3807857
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nameethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate
SMILES[H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1C
InChIInChI=1S/C22H25N5O4/c1-4-31-22(30)14-7-10-26(11-8-14)20(28)15-12-16-19(25(3)17(15)23)24-18-13(2)6-5-9-27(18)21(16)29/h5-6,9,12,14,23H,4,7-8,10-11H2,1-3H3/b23-17-
InChIKeyPRQRGCPRBHWUOK-QJOMJCCJSA-N
XLogP1.39
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(7-ethyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate
CID 18822510
ethyl 1-[6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 3649213
ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 18822490
ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 5166711
6-imino-11-methyl-7-[(4-methylphenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 18822570
N-cyclohexyl-6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1236735
ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 3252991
5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3934703
5-(3,5-dimethylpiperidine-1-carbonyl)-6-imino-7-(2-methoxyethyl)-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3975097
6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 5065248
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-5-(4-methylpiperazine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3257164
ethyl 2-[(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18822074

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate (CID 3807857) is ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate is [H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1C.
What is the InChIKey of ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate?
The InChIKey is PRQRGCPRBHWUOK-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-31-22(30)14-7-10-26(11-8-14)20(28)15-12-16-19(25(3)17(15)23)24-18-13(2)6-5-9-27(18)21(16)29/h5-6,9,12,14,23H,4,7-8,10-11H2,1-3H3/b23-17-.
What are the key properties of ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate?
ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 3807857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).