4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one

C24H33NO3 — CID 170052290

IUPAC4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one
SMILESCC(C)CCOc1cnc2c(c1)CCC(=O)C1C(C2)C1C1CC(O)(C2CC2)C1
InChIInChI=1S/C24H33NO3/c1-14(2)7-8-28-18-9-15-3-6-21(26)23-19(10-20(15)25-13-18)22(23)16-11-24(27,12-16)17-4-5-17/h9,13-14,16-17,19,22-23,27H,3-8,10-12H2,1-2H3
InChIKeyFVVLCJGUYBCUJZ-UHFFFAOYSA-N
MW383.53 g/mol
LogP3.98
Rot. Bonds6

About 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one

4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one (PubChem CID 170052290) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one.

Molecular Properties

Compound Name4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one
PubChem CID170052290
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one
SMILESCC(C)CCOc1cnc2c(c1)CCC(=O)C1C(C2)C1C1CC(O)(C2CC2)C1
InChIInChI=1S/C24H33NO3/c1-14(2)7-8-28-18-9-15-3-6-21(26)23-19(10-20(15)25-13-18)22(23)16-11-24(27,12-16)17-4-5-17/h9,13-14,16-17,19,22-23,27H,3-8,10-12H2,1-2H3
InChIKeyFVVLCJGUYBCUJZ-UHFFFAOYSA-N
XLogP3.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one?
The IUPAC name of 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one (CID 170052290) is 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one.
What is the SMILES notation for 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one?
The canonical SMILES for 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one is CC(C)CCOc1cnc2c(c1)CCC(=O)C1C(C2)C1C1CC(O)(C2CC2)C1.
What is the InChIKey of 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one?
The InChIKey is FVVLCJGUYBCUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-14(2)7-8-28-18-9-15-3-6-21(26)23-19(10-20(15)25-13-18)22(23)16-11-24(27,12-16)17-4-5-17/h9,13-14,16-17,19,22-23,27H,3-8,10-12H2,1-2H3.
What are the key properties of 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one?
4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one has a molecular weight of 383.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-3-hydroxycyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),10,12-trien-6-one is sourced from PubChem (CID 170052290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).