(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C29H25N3O — CID 6553380

IUPAC(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc3ccccc23)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C29H25N3O/c1-28(2,3)27(33)25-24(23-14-8-11-19-9-4-6-12-21(19)23)29(17-30,18-31)26-22-13-7-5-10-20(22)15-16-32(25)26/h4-16,24-26H,1-3H3/t24-,25+,26-/m1/s1
InChIKeySDLIEYULIJAVBE-UODIDJSMSA-N
MW431.54 g/mol
LogP5.98
Rot. Bonds2

About (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 6553380) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID6553380
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc3ccccc23)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C29H25N3O/c1-28(2,3)27(33)25-24(23-14-8-11-19-9-4-6-12-21(19)23)29(17-30,18-31)26-22-13-7-5-10-20(22)15-16-32(25)26/h4-16,24-26H,1-3H3/t24-,25+,26-/m1/s1
InChIKeySDLIEYULIJAVBE-UODIDJSMSA-N
XLogP5.98
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 6553380) is (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc3ccccc23)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is SDLIEYULIJAVBE-UODIDJSMSA-N. The full InChI is InChI=1S/C29H25N3O/c1-28(2,3)27(33)25-24(23-14-8-11-19-9-4-6-12-21(19)23)29(17-30,18-31)26-22-13-7-5-10-20(22)15-16-32(25)26/h4-16,24-26H,1-3H3/t24-,25+,26-/m1/s1.
What are the key properties of (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 431.54 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 6553380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).