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

C22H25N5O4 — CID 53183952

IUPAC5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1
InChIInChI=1S/C22H25N5O4/c1-30-15-6-4-14(5-7-15)18-11-20-24-19-13-26(9-8-17(19)21(28)27(20)25-18)22(29)23-12-16-3-2-10-31-16/h4-7,11,16,25H,2-3,8-10,12-13H2,1H3,(H,23,29)
InChIKeyNAJWNYOILBJSET-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.94
Rot. Bonds4

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

5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 53183952) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID53183952
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1
InChIInChI=1S/C22H25N5O4/c1-30-15-6-4-14(5-7-15)18-11-20-24-19-13-26(9-8-17(19)21(28)27(20)25-18)22(29)23-12-16-3-2-10-31-16/h4-7,11,16,25H,2-3,8-10,12-13H2,1H3,(H,23,29)
InChIKeyNAJWNYOILBJSET-UHFFFAOYSA-N
XLogP1.94
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 53183952) is 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is NAJWNYOILBJSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-30-15-6-4-14(5-7-15)18-11-20-24-19-13-26(9-8-17(19)21(28)27(20)25-18)22(29)23-12-16-3-2-10-31-16/h4-7,11,16,25H,2-3,8-10,12-13H2,1H3,(H,23,29).
What are the key properties of 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-8-oxo-N-(oxolan-2-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 53183952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).