N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

C18H19N5O2 — CID 53184013

IUPACN-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1
InChIInChI=1S/C18H19N5O2/c1-2-12-4-3-5-13(10-12)20-18(25)22-9-7-15-14(11-22)17(24)23-16(21-15)6-8-19-23/h3-6,8,10,19H,2,7,9,11H2,1H3,(H,20,25)
InChIKeyNNWRQXNGLAQQIK-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.18
Rot. Bonds2

About N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (PubChem CID 53184013) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
PubChem CID53184013
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1
InChIInChI=1S/C18H19N5O2/c1-2-12-4-3-5-13(10-12)20-18(25)22-9-7-15-14(11-22)17(24)23-16(21-15)6-8-19-23/h3-6,8,10,19H,2,7,9,11H2,1H3,(H,20,25)
InChIKeyNNWRQXNGLAQQIK-UHFFFAOYSA-N
XLogP2.18
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
CID 53183837
N-(3-ethylphenyl)-4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787853
N-(3-ethylphenyl)-4-(2-methylphenyl)-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 54586444
4-(2,6-dimethylmorpholin-4-yl)-N-(3-ethylphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786966
11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052537
11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052536
11-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183997
N-(3-chlorophenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772116
N-(3-ethylphenyl)-4-(4-methylthiophen-3-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 59407142
N-(3-ethylphenyl)-2-(2-fluoro-4-pyridinyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 59407210
2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-(3-ethylphenyl)-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 59407196
N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135622631

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (CID 53184013) is N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is CCc1cccc(NC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The InChIKey is NNWRQXNGLAQQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-2-12-4-3-5-13(10-12)20-18(25)22-9-7-15-14(11-22)17(24)23-16(21-15)6-8-19-23/h3-6,8,10,19H,2,7,9,11H2,1H3,(H,20,25).
What are the key properties of N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is sourced from PubChem (CID 53184013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).