(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C32H40N4O3 — CID 133071330

IUPAC(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1
InChIInChI=1S/C32H40N4O3/c1-4-36-28(22-27(33-36)25-12-6-5-7-13-25)31(38)35-20-18-32(19-21-35)17-11-10-15-26-14-8-9-16-29(26)39-24(2)30(37)34(3)23-32/h5-9,12-14,16,22,24H,4,10-11,15,17-21,23H2,1-3H3/t24-/m1/s1
InChIKeyMAAVNDVRGGSATF-XMMPIXPASA-N
MW528.70 g/mol
LogP5.44
Rot. Bonds3

About (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133071330) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID133071330
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1
InChIInChI=1S/C32H40N4O3/c1-4-36-28(22-27(33-36)25-12-6-5-7-13-25)31(38)35-20-18-32(19-21-35)17-11-10-15-26-14-8-9-16-29(26)39-24(2)30(37)34(3)23-32/h5-9,12-14,16,22,24H,4,10-11,15,17-21,23H2,1-3H3/t24-/m1/s1
InChIKeyMAAVNDVRGGSATF-XMMPIXPASA-N
XLogP5.44
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-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

(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067986
(3R)-1'-(2-cyclopentylacetyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067025
(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063034
(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071408
(3R)-3,5-dimethyl-1'-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063035
1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 155990066
7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066908
1'-(4-ethylthiadiazole-5-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071534
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
7-methyl-1'-(2-phenylacetyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066095
(3R)-3-methyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064870
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 70734009

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133071330) is (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is CCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1.
What is the InChIKey of (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is MAAVNDVRGGSATF-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40N4O3/c1-4-36-28(22-27(33-36)25-12-6-5-7-13-25)31(38)35-20-18-32(19-21-35)17-11-10-15-26-14-8-9-16-29(26)39-24(2)30(37)34(3)23-32/h5-9,12-14,16,22,24H,4,10-11,15,17-21,23H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 528.70 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133071330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).