(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide

C25H26N4O3 — CID 40969029

IUPAC(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)cc1
InChIInChI=1S/C25H26N4O3/c1-24(2,3)22(30)20-19(15-9-11-17(32-4)12-10-15)25(14-26,23(27)31)21-18-8-6-5-7-16(18)13-28-29(20)21/h5-13,19-21H,1-4H3,(H2,27,31)/t19-,20+,21-,25-/m1/s1
InChIKeyMIOABYCDAMJFBS-FBROZUCGSA-N
MW430.51 g/mol
LogP3.16
Rot. Bonds4

About (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide

(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide (PubChem CID 40969029) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide
PubChem CID40969029
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)cc1
InChIInChI=1S/C25H26N4O3/c1-24(2,3)22(30)20-19(15-9-11-17(32-4)12-10-15)25(14-26,23(27)31)21-18-8-6-5-7-16(18)13-28-29(20)21/h5-13,19-21H,1-4H3,(H2,27,31)/t19-,20+,21-,25-/m1/s1
InChIKeyMIOABYCDAMJFBS-FBROZUCGSA-N
XLogP3.16
TPSA108.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide with MolForge

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Related Compounds

(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
(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
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
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
(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
methyl 3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 3741729
CID 98168550
CID 98168550
(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 98376937
CID 98376937
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide?
The IUPAC name of (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) is (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide.
What is the SMILES notation for (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide?
The canonical SMILES for (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)cc1.
What is the InChIKey of (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide?
The InChIKey is MIOABYCDAMJFBS-FBROZUCGSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-24(2,3)22(30)20-19(15-9-11-17(32-4)12-10-15)25(14-26,23(27)31)21-18-8-6-5-7-16(18)13-28-29(20)21/h5-13,19-21H,1-4H3,(H2,27,31)/t19-,20+,21-,25-/m1/s1.
What are the key properties of (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide?
(1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,10bR)-1-cyano-3-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1-carboxamide is sourced from PubChem (CID 40969029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).