(3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

C22H22N2O5 — CID 92604207

IUPAC(3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)Nc4ccccc4C(=O)[C@]23C)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-22-17(18(22)21(27)24-15-7-5-4-6-14(15)19(22)25)20(26)23-11-12-8-9-13(28-2)10-16(12)29-3/h4-10,17-18H,11H2,1-3H3,(H,23,26)(H,24,27)/t17-,18+,22+/m0/s1
InChIKeyWGQBPFIEQBUTBH-NJNPRVFISA-N
MW394.43 g/mol
LogP2.41
Rot. Bonds5

About (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

(3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 92604207) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID92604207
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)Nc4ccccc4C(=O)[C@]23C)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-22-17(18(22)21(27)24-15-7-5-4-6-14(15)19(22)25)20(26)23-11-12-8-9-13(28-2)10-16(12)29-3/h4-10,17-18H,11H2,1-3H3,(H,23,26)(H,24,27)/t17-,18+,22+/m0/s1
InChIKeyWGQBPFIEQBUTBH-NJNPRVFISA-N
XLogP2.41
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Related Compounds

(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604213
(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604187
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-9-oxofluorene-2-carboxamide
CID 55577076
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46347353
N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279598
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
N-[(2,4-dimethoxyphenyl)methyl]-5-methylpiperazine-2-carboxamide
CID 63363227

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (CID 92604207) is (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)Nc4ccccc4C(=O)[C@]23C)c(OC)c1.
What is the InChIKey of (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is WGQBPFIEQBUTBH-NJNPRVFISA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22-17(18(22)21(27)24-15-7-5-4-6-14(15)19(22)25)20(26)23-11-12-8-9-13(28-2)10-16(12)29-3/h4-10,17-18H,11H2,1-3H3,(H,23,26)(H,24,27)/t17-,18+,22+/m0/s1.
What are the key properties of (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
(3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 92604207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).