11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C19H23N5O2 — CID 118956464

IUPAC11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCCn1ncc2c(=O)n3c(nc21)CN(Cc1cccc(OC)c1)CC3
InChIInChI=1S/C19H23N5O2/c1-3-7-24-18-16(11-20-24)19(25)23-9-8-22(13-17(23)21-18)12-14-5-4-6-15(10-14)26-2/h4-6,10-11H,3,7-9,12-13H2,1-2H3
InChIKeyWCXOYAVRYNWHTO-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.03
Rot. Bonds5

About 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956464) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956464
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCCn1ncc2c(=O)n3c(nc21)CN(Cc1cccc(OC)c1)CC3
InChIInChI=1S/C19H23N5O2/c1-3-7-24-18-16(11-20-24)19(25)23-9-8-22(13-17(23)21-18)12-14-5-4-6-15(10-14)26-2/h4-6,10-11H,3,7-9,12-13H2,1-2H3
InChIKeyWCXOYAVRYNWHTO-UHFFFAOYSA-N
XLogP2.03
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956567
6-(2-methoxyethyl)-11-[(4-methoxyphenyl)methyl]-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956302
11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956474
12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92599937
11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956261
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 22015510
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
3-[(3-methoxyphenyl)methyl]-5,9-dimethylpyridazino[4,5-b]indol-4-one
CID 154681916
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19323314
1-[3-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262100

Frequently Asked Questions

What is the IUPAC name of 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118956464) is 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is CCCn1ncc2c(=O)n3c(nc21)CN(Cc1cccc(OC)c1)CC3.
What is the InChIKey of 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is WCXOYAVRYNWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-3-7-24-18-16(11-20-24)19(25)23-9-8-22(13-17(23)21-18)12-14-5-4-6-15(10-14)26-2/h4-6,10-11H,3,7-9,12-13H2,1-2H3.
What are the key properties of 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 353.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).