ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate

C20H24N4O5 — CID 4904373

IUPACethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC
InChIInChI=1S/C20H24N4O5/c1-4-29-16(25)12-21-19(26)15-11-14-18(23(15)9-6-10-28-3)22-17-13(2)7-5-8-24(17)20(14)27/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,21,26)
InChIKeyYWGPYPQOTJPDFW-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.29
Rot. Bonds8

About ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate

ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate (PubChem CID 4904373) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate
PubChem CID4904373
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nameethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC
InChIInChI=1S/C20H24N4O5/c1-4-29-16(25)12-21-19(26)15-11-14-18(23(15)9-6-10-28-3)22-17-13(2)7-5-8-24(17)20(14)27/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,21,26)
InChIKeyYWGPYPQOTJPDFW-UHFFFAOYSA-N
XLogP1.29
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4908321
6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4974792
methyl 2-[[6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate
CID 4870550
N-(3-methoxypropyl)-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 5001193
6,10-dimethyl-2-oxo-N-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 5001187
N-benzyl-6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151449
5-(4-benzylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-10-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4905087
6,10-dimethyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 5001194
6,10-dimethyl-N-(3-methylbutyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 852283
6-benzyl-10-methyl-2-oxo-N-(3-propan-2-yloxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4909726
N-tert-butyl-7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822610
N-[5-cyano-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3,5-dimethoxybenzamide
CID 2022807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate (CID 4904373) is ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC.
What is the InChIKey of ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate?
The InChIKey is YWGPYPQOTJPDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-29-16(25)12-21-19(26)15-11-14-18(23(15)9-6-10-28-3)22-17-13(2)7-5-8-24(17)20(14)27/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,21,26).
What are the key properties of ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate?
ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate has a molecular weight of 400.44 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3-methoxypropyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl]amino]acetate is sourced from PubChem (CID 4904373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).