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

C18H20N4O5 — CID 4870550

IUPACmethyl 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
SMILESCOCCCn1c(C(=O)NCC(=O)OC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C18H20N4O5/c1-26-9-5-8-21-13(17(24)19-11-15(23)27-2)10-12-16(21)20-14-6-3-4-7-22(14)18(12)25/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,24)
InChIKeyCUFDOZBPUFACJT-UHFFFAOYSA-N
MW372.38 g/mol
LogP0.59
Rot. Bonds7

About 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

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 (PubChem CID 4870550) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4870550
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Namemethyl 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
SMILESCOCCCn1c(C(=O)NCC(=O)OC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C18H20N4O5/c1-26-9-5-8-21-13(17(24)19-11-15(23)27-2)10-12-16(21)20-14-6-3-4-7-22(14)18(12)25/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,24)
InChIKeyCUFDOZBPUFACJT-UHFFFAOYSA-N
XLogP0.59
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(3-methoxypropyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4189020
N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4905095
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
5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7622522
5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4908777
6-methyl-N-(2-methylpropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 852292
N-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 984704
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-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3836003
N-[5-cyano-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-nitrobenzamide
CID 2582347
6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 121164907
6-imino-7-(2-methoxyethyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCn1c(C(=O)NCC(=O)OC)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 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?
The InChIKey is CUFDOZBPUFACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-26-9-5-8-21-13(17(24)19-11-15(23)27-2)10-12-16(21)20-14-6-3-4-7-22(14)18(12)25/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,24).
What are the key properties of 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?
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 has a molecular weight of 372.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4870550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).