5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one

C21H24N2O3 — CID 102349263

IUPAC5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(CN2CC3NC(CC2=O)c2cc(C)c(OC)cc23)cc1
InChIInChI=1S/C21H24N2O3/c1-13-8-16-17(9-20(13)26-3)19-12-23(21(24)10-18(16)22-19)11-14-4-6-15(25-2)7-5-14/h4-9,18-19,22H,10-12H2,1-3H3
InChIKeyBFGJIIQQEVSAMT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.13
Rot. Bonds4

About 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one

5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 102349263) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID102349263
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(CN2CC3NC(CC2=O)c2cc(C)c(OC)cc23)cc1
InChIInChI=1S/C21H24N2O3/c1-13-8-16-17(9-20(13)26-3)19-12-23(21(24)10-18(16)22-19)11-14-4-6-15(25-2)7-5-14/h4-9,18-19,22H,10-12H2,1-3H3
InChIKeyBFGJIIQQEVSAMT-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
(4R)-1-[(4-methoxyphenyl)methyl]-4-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-2-one
CID 96571566
(4S)-4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 30936507
(4-methoxyphenyl)methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 24818198
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183565
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687883
(3S)-1-[(4-methoxyphenyl)methyl]-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35767576
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
5-(4,6-dimethylpyrimidin-2-yl)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 3455499
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
(3S)-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017840
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 154884210

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one (CID 102349263) is 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one is COc1ccc(CN2CC3NC(CC2=O)c2cc(C)c(OC)cc23)cc1.
What is the InChIKey of 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is BFGJIIQQEVSAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13-8-16-17(9-20(13)26-3)19-12-23(21(24)10-18(16)22-19)11-14-4-6-15(25-2)7-5-14/h4-9,18-19,22H,10-12H2,1-3H3.
What are the key properties of 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one?
5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 352.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-10-[(4-methoxyphenyl)methyl]-4-methyl-10,13-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 102349263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).