11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C20H25N5O2 — CID 118956522

IUPAC11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCOc1ccc(CN2Cc3nc4c(cnn4C(C)C)c(=O)n3CC2C)cc1
InChIInChI=1S/C20H25N5O2/c1-13(2)25-19-17(9-21-25)20(26)24-10-14(3)23(12-18(24)22-19)11-15-5-7-16(27-4)8-6-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyDLSWGTITGVEBHK-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.59
Rot. Bonds4

About 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956522) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956522
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCOc1ccc(CN2Cc3nc4c(cnn4C(C)C)c(=O)n3CC2C)cc1
InChIInChI=1S/C20H25N5O2/c1-13(2)25-19-17(9-21-25)20(26)24-10-14(3)23(12-18(24)22-19)11-15-5-7-16(27-4)8-6-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyDLSWGTITGVEBHK-UHFFFAOYSA-N
XLogP2.59
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-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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Frequently Asked Questions

What is the IUPAC name of 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-[(4-methoxyphenyl)methyl]-12-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 118956522) is 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-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-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is COc1ccc(CN2Cc3nc4c(cnn4C(C)C)c(=O)n3CC2C)cc1.
What is the InChIKey of 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is DLSWGTITGVEBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13(2)25-19-17(9-21-25)20(26)24-10-14(3)23(12-18(24)22-19)11-15-5-7-16(27-4)8-6-15/h5-9,13-14H,10-12H2,1-4H3.
What are the key properties of 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).