3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one

C23H21NO2 — CID 171481605

IUPAC3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one
SMILESCOc1ccc(CN2CC3(C)Cc4cccc5ccc(c3c45)C2=O)cc1
InChIInChI=1S/C23H21NO2/c1-23-12-17-5-3-4-16-8-11-19(21(23)20(16)17)22(25)24(14-23)13-15-6-9-18(26-2)10-7-15/h3-11H,12-14H2,1-2H3
InChIKeyPCJKKUMZOLBXOR-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.32
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one

3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one (PubChem CID 171481605) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one
PubChem CID171481605
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one
SMILESCOc1ccc(CN2CC3(C)Cc4cccc5ccc(c3c45)C2=O)cc1
InChIInChI=1S/C23H21NO2/c1-23-12-17-5-3-4-16-8-11-19(21(23)20(16)17)22(25)24(14-23)13-15-6-9-18(26-2)10-7-15/h3-11H,12-14H2,1-2H3
InChIKeyPCJKKUMZOLBXOR-UHFFFAOYSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one with MolForge

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Related Compounds

4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one
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6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
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ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
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CID 115064763
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CID 129101346
1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one (CID 171481605) is 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one is COc1ccc(CN2CC3(C)Cc4cccc5ccc(c3c45)C2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one?
The InChIKey is PCJKKUMZOLBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-23-12-17-5-3-4-16-8-11-19(21(23)20(16)17)22(25)24(14-23)13-15-6-9-18(26-2)10-7-15/h3-11H,12-14H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one?
3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one has a molecular weight of 343.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one is sourced from PubChem (CID 171481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).