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

C17H18N4O3 — CID 706441

IUPACmethyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C17H18N4O3/c1-4-7-20-13(18)11(17(23)24-3)9-12-15(20)19-14-10(2)6-5-8-21(14)16(12)22/h5-6,8-9,18H,4,7H2,1-3H3/b18-13+
InChIKeyZPZKNDWZYFBXFN-QGOAFFKASA-N
MW326.36 g/mol
LogP1.63
Rot. Bonds3

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

methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 706441) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID706441
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C17H18N4O3/c1-4-7-20-13(18)11(17(23)24-3)9-12-15(20)19-14-10(2)6-5-8-21(14)16(12)22/h5-6,8-9,18H,4,7H2,1-3H3/b18-13+
InChIKeyZPZKNDWZYFBXFN-QGOAFFKASA-N
XLogP1.63
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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1-Allyl-2-imino-N-(3-methoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
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1-ethyl-2-imino-N,10-dimethyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
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Methyl 1-ethyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxylate
CID 649167
Methyl 1-allyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
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(Z)-ethyl 2-(acetylimino)-1-(3-ethoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
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(Z)-ethyl 2-(acetylimino)-1-(2-methoxyethyl)-10-methyl-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2003230
ethyl 2-(acetylimino)-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2058026
ethyl (2Z)-2-[(2,2-dimethylpropanoyl)imino]-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
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(2-imino-8-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl))-N-(3-methoxypropyl)carboxamide
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CID 706420

Frequently Asked Questions

What is the IUPAC name of methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 706441) is methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is [H]/N=c1\c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc2n1CCC.
What is the InChIKey of methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is ZPZKNDWZYFBXFN-QGOAFFKASA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-7-20-13(18)11(17(23)24-3)9-12-15(20)19-14-10(2)6-5-8-21(14)16(12)22/h5-6,8-9,18H,4,7H2,1-3H3/b18-13+.
What are the key properties of methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 706441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).