N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

C20H23N5O4 — CID 53183954

IUPACN-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOCCNC(=O)N1CCc2c(nc3cc(-c4ccc(OC)cc4)[nH]n3c2=O)C1
InChIInChI=1S/C20H23N5O4/c1-28-10-8-21-20(27)24-9-7-15-17(12-24)22-18-11-16(23-25(18)19(15)26)13-3-5-14(29-2)6-4-13/h3-6,11,23H,7-10,12H2,1-2H3,(H,21,27)
InChIKeyVHFZBJSTXVFPPT-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.41
Rot. Bonds5

About N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 53183954) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID53183954
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOCCNC(=O)N1CCc2c(nc3cc(-c4ccc(OC)cc4)[nH]n3c2=O)C1
InChIInChI=1S/C20H23N5O4/c1-28-10-8-21-20(27)24-9-7-15-17(12-24)22-18-11-16(23-25(18)19(15)26)13-3-5-14(29-2)6-4-13/h3-6,11,23H,7-10,12H2,1-2H3,(H,21,27)
InChIKeyVHFZBJSTXVFPPT-UHFFFAOYSA-N
XLogP1.41
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide
CID 134813914
6-ethyl-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 3238840
N-(4-fluorobenzyl)-2-(4-methoxyphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide
CID 53184143
7-(2-ethoxyacetyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052570
2-[7-(4-methoxyphenyl)-5-methyl-3-oxo[1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]-N-(propan-2-yl)acetamide
CID 51363587
N-(3-fluoro-2-methylphenyl)-2-(4-methoxyphenyl)-9-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidine-6(1H)-carboxamide
CID 53183955
"9-oxo-N-[4-(trifluoromethoxy)benzyl]-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide"
CID 53184019
N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide
CID 53184147
1-[(4-Methoxyphenyl)methyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea
CID 71449590
6-(3-fluoro-4-methoxybenzoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052410
6-[2-(3,4-difluorophenoxy)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052469
2-(4-methoxyphenyl)-7-(3-methylbutanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052569

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 53183954) is N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is COCCNC(=O)N1CCc2c(nc3cc(-c4ccc(OC)cc4)[nH]n3c2=O)C1.
What is the InChIKey of N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is VHFZBJSTXVFPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-28-10-8-21-20(27)24-9-7-15-17(12-24)22-18-11-16(23-25(18)19(15)26)13-3-5-14(29-2)6-4-13/h3-6,11,23H,7-10,12H2,1-2H3,(H,21,27).
What are the key properties of N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 53183954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).