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

C24H29N5O5 — CID 3649213

IUPACethyl 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
SMILES[H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCOC
InChIInChI=1S/C24H29N5O5/c1-4-34-24(32)16-7-10-27(11-8-16)22(30)17-14-18-21(28(19(17)25)12-13-33-3)26-20-15(2)6-5-9-29(20)23(18)31/h5-6,9,14,16,25H,4,7-8,10-13H2,1-3H3/b25-19-
InChIKeyDCFZLNYIHQHLIP-PLRJNAJWSA-N
MW467.53 g/mol
LogP1.50
Rot. Bonds6

About 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

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 (PubChem CID 3649213) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID3649213
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Nameethyl 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
SMILES[H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCOC
InChIInChI=1S/C24H29N5O5/c1-4-34-24(32)16-7-10-27(11-8-16)22(30)17-14-18-21(28(19(17)25)12-13-33-3)26-20-15(2)6-5-9-29(20)23(18)31/h5-6,9,14,16,25H,4,7-8,10-13H2,1-3H3/b25-19-
InChIKeyDCFZLNYIHQHLIP-PLRJNAJWSA-N
XLogP1.50
TPSA118.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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-7,11-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
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
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
N-cyclopentyl-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-carboxamide
CID 3151423
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
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
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 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
6-imino-7-(2-methoxyethyl)-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822107
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
methyl 2-[[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]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18822103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCOC.
What is the InChIKey of 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?
The InChIKey is DCFZLNYIHQHLIP-PLRJNAJWSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-4-34-24(32)16-7-10-27(11-8-16)22(30)17-14-18-21(28(19(17)25)12-13-33-3)26-20-15(2)6-5-9-29(20)23(18)31/h5-6,9,14,16,25H,4,7-8,10-13H2,1-3H3/b25-19-.
What are the key properties of 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?
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 has a molecular weight of 467.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3649213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).