(2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide

C27H21N5O2 — CID 40955103

IUPAC(2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-34-21-13-11-18(12-14-21)23-24(26(33)31-20-8-3-2-4-9-20)32-25(27(23,16-28)17-29)22-10-6-5-7-19(22)15-30-32/h2-15,23-25H,1H3,(H,31,33)/t23-,24+,25+/m1/s1
InChIKeyLSGZBRFLYHCHTI-DSITVLBTSA-N
MW447.50 g/mol
LogP4.22
Rot. Bonds4

About (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide

(2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide (PubChem CID 40955103) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
PubChem CID40955103
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name(2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-34-21-13-11-18(12-14-21)23-24(26(33)31-20-8-3-2-4-9-20)32-25(27(23,16-28)17-29)22-10-6-5-7-19(22)15-30-32/h2-15,23-25H,1H3,(H,31,33)/t23-,24+,25+/m1/s1
InChIKeyLSGZBRFLYHCHTI-DSITVLBTSA-N
XLogP4.22
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide with MolForge

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Related Compounds

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
(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
14-(4-methoxyphenyl)-13,15-dioxo-N-phenyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3940996
(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'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
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 17386989
(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
(2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide
CID 100864212
3-(3,4-dimethoxybenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3804118
CID 98376937
CID 98376937

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
The IUPAC name of (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide (CID 40955103) is (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide.
What is the SMILES notation for (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
The canonical SMILES for (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1.
What is the InChIKey of (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
The InChIKey is LSGZBRFLYHCHTI-DSITVLBTSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-34-21-13-11-18(12-14-21)23-24(26(33)31-20-8-3-2-4-9-20)32-25(27(23,16-28)17-29)22-10-6-5-7-19(22)15-30-32/h2-15,23-25H,1H3,(H,31,33)/t23-,24+,25+/m1/s1.
What are the key properties of (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
(2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,10bS)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide is sourced from PubChem (CID 40955103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).