(7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one

C22H29NO3 — CID 170052168

IUPAC(7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one
SMILESCC(C)CCOc1cnc2c(c1)/C=C\C(=O)C1C(C2)C1C1CC(C)(O)C1
InChIInChI=1S/C22H29NO3/c1-13(2)6-7-26-16-8-14-4-5-19(24)21-17(9-18(14)23-12-16)20(21)15-10-22(3,25)11-15/h4-5,8,12-13,15,17,20-21,25H,6-7,9-11H2,1-3H3/b5-4-
InChIKeyZQDRUHDEVVNDLF-PLNGDYQASA-N
MW355.48 g/mol
LogP3.67
Rot. Bonds5

About (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one

(7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one (PubChem CID 170052168) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one.

Molecular Properties

Compound Name(7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one
PubChem CID170052168
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one
SMILESCC(C)CCOc1cnc2c(c1)/C=C\C(=O)C1C(C2)C1C1CC(C)(O)C1
InChIInChI=1S/C22H29NO3/c1-13(2)6-7-26-16-8-14-4-5-19(24)21-17(9-18(14)23-12-16)20(21)15-10-22(3,25)11-15/h4-5,8,12-13,15,17,20-21,25H,6-7,9-11H2,1-3H3/b5-4-
InChIKeyZQDRUHDEVVNDLF-PLNGDYQASA-N
XLogP3.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one?
The IUPAC name of (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one (CID 170052168) is (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one.
What is the SMILES notation for (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one?
The canonical SMILES for (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one is CC(C)CCOc1cnc2c(c1)/C=C\C(=O)C1C(C2)C1C1CC(C)(O)C1.
What is the InChIKey of (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one?
The InChIKey is ZQDRUHDEVVNDLF-PLNGDYQASA-N. The full InChI is InChI=1S/C22H29NO3/c1-13(2)6-7-26-16-8-14-4-5-19(24)21-17(9-18(14)23-12-16)20(21)15-10-22(3,25)11-15/h4-5,8,12-13,15,17,20-21,25H,6-7,9-11H2,1-3H3/b5-4-.
What are the key properties of (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one?
(7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one has a molecular weight of 355.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one is sourced from PubChem (CID 170052168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).