(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one

C31H29N3O4 — CID 26891645

IUPAC(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
SMILESCOc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@@]23N=C(c2ccccc2)OC3=O)cc1
InChIInChI=1S/C31H29N3O4/c1-30(2,3)27(35)25-24(19-14-16-22(37-4)17-15-19)31(26-23-13-9-8-12-21(23)18-32-34(25)26)29(36)38-28(33-31)20-10-6-5-7-11-20/h5-18,24-26H,1-4H3/t24-,25-,26-,31+/m1/s1
InChIKeyPMGLUWPDZIVUOU-KUXNCQQFSA-N
MW507.59 g/mol
LogP4.91
Rot. Bonds4

About (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one

(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one (PubChem CID 26891645) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one.

Molecular Properties

Compound Name(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
PubChem CID26891645
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
SMILESCOc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@@]23N=C(c2ccccc2)OC3=O)cc1
InChIInChI=1S/C31H29N3O4/c1-30(2,3)27(35)25-24(19-14-16-22(37-4)17-15-19)31(26-23-13-9-8-12-21(23)18-32-34(25)26)29(36)38-28(33-31)20-10-6-5-7-11-20/h5-18,24-26H,1-4H3/t24-,25-,26-,31+/m1/s1
InChIKeyPMGLUWPDZIVUOU-KUXNCQQFSA-N
XLogP4.91
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one with MolForge

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Related Compounds

(2'S,3'S,4R,10'bR)-3'-(2,2-dimethylpropanoyl)-2,2'-diphenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one
CID 26917273
(2'R,3'R)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 12005698
(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide
CID 40969029
3'-acetyl-2'-(4-methoxyphenyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 4203028
(2'R,3'S,10'bR)-3'-(4-methoxybenzoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 40818225
CID 98168550
CID 98168550
(2R,3R,10bS)-2-(2,4-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
CID 6580355
CID 98376937
CID 98376937
2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
CID 4886384
1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
CID 3303344
(2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
CID 92508661
(2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
CID 40955103

Frequently Asked Questions

What is the IUPAC name of (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
The IUPAC name of (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one (CID 26891645) is (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one.
What is the SMILES notation for (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
The canonical SMILES for (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one is COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@@]23N=C(c2ccccc2)OC3=O)cc1.
What is the InChIKey of (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
The InChIKey is PMGLUWPDZIVUOU-KUXNCQQFSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-30(2,3)27(35)25-24(19-14-16-22(37-4)17-15-19)31(26-23-13-9-8-12-21(23)18-32-34(25)26)29(36)38-28(33-31)20-10-6-5-7-11-20/h5-18,24-26H,1-4H3/t24-,25-,26-,31+/m1/s1.
What are the key properties of (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one?
(2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one has a molecular weight of 507.59 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'R,4S,10'bR)-3'-(2,2-dimethylpropanoyl)-2'-(4-methoxyphenyl)-2-phenylspiro[1,3-oxazole-4,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-5-one is sourced from PubChem (CID 26891645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).