8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

C28H36N4O3 — CID 110066277

IUPAC8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCN1CCN(Cc2ccc(OC(C)C)c(Cn3cccn3)c2)CCOc2ccccc2CC1=O
InChIInChI=1S/C28H36N4O3/c1-4-31-15-14-30(16-17-34-26-9-6-5-8-24(26)19-28(31)33)20-23-10-11-27(35-22(2)3)25(18-23)21-32-13-7-12-29-32/h5-13,18,22H,4,14-17,19-21H2,1-3H3
InChIKeyQLJFXXXBDWGLCR-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.00
Rot. Bonds7

About 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (PubChem CID 110066277) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.

Molecular Properties

Compound Name8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
PubChem CID110066277
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCN1CCN(Cc2ccc(OC(C)C)c(Cn3cccn3)c2)CCOc2ccccc2CC1=O
InChIInChI=1S/C28H36N4O3/c1-4-31-15-14-30(16-17-34-26-9-6-5-8-24(26)19-28(31)33)20-23-10-11-27(35-22(2)3)25(18-23)21-32-13-7-12-29-32/h5-13,18,22H,4,14-17,19-21H2,1-3H3
InChIKeyQLJFXXXBDWGLCR-UHFFFAOYSA-N
XLogP4.00
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110075463
5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110066282
4-[3-[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]propyl]morpholine
CID 170870373
6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
CID 110066530
4-(3,5-dimethylpyrazol-1-yl)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine
CID 46980898
8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110066252
(3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
CID 110136385
(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95140203
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110075753
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317
10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110068104

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The IUPAC name of 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (CID 110066277) is 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.
What is the SMILES notation for 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The canonical SMILES for 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is CCN1CCN(Cc2ccc(OC(C)C)c(Cn3cccn3)c2)CCOc2ccccc2CC1=O.
What is the InChIKey of 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The InChIKey is QLJFXXXBDWGLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-4-31-15-14-30(16-17-34-26-9-6-5-8-24(26)19-28(31)33)20-23-10-11-27(35-22(2)3)25(18-23)21-32-13-7-12-29-32/h5-13,18,22H,4,14-17,19-21H2,1-3H3.
What are the key properties of 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one has a molecular weight of 476.62 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is sourced from PubChem (CID 110066277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).