N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

C24H23N5O3 — CID 53183885

IUPACN-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1
InChIInChI=1S/C24H23N5O3/c1-32-18-9-5-6-16(12-18)14-25-24(31)28-11-10-19-21(15-28)26-22-13-20(27-29(22)23(19)30)17-7-3-2-4-8-17/h2-9,12-13,27H,10-11,14-15H2,1H3,(H,25,31)
InChIKeyVJWSNERZJAYAPG-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.97
Rot. Bonds4

About N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 53183885) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID53183885
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC NameN-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1
InChIInChI=1S/C24H23N5O3/c1-32-18-9-5-6-16(12-18)14-25-24(31)28-11-10-19-21(15-28)26-22-13-20(27-29(22)23(19)30)17-7-3-2-4-8-17/h2-9,12-13,27H,10-11,14-15H2,1H3,(H,25,31)
InChIKeyVJWSNERZJAYAPG-UHFFFAOYSA-N
XLogP2.97
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 53183885) is N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-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-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is COc1cccc(CNC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is VJWSNERZJAYAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-32-18-9-5-6-16(12-18)14-25-24(31)28-11-10-19-21(15-28)26-22-13-20(27-29(22)23(19)30)17-7-3-2-4-8-17/h2-9,12-13,27H,10-11,14-15H2,1H3,(H,25,31).
What are the key properties of N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 53183885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).