(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile

C21H31N — CID 44566841

IUPAC(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile
SMILESC[C@H]1C[C@H]2CC(C)(C)C=C3CC[C@H]4[C@@H]([C@@H]1CC[C@]4(C)C#N)[C@@H]32
InChIInChI=1S/C21H31N/c1-13-9-15-11-20(2,3)10-14-5-6-17-19(18(14)15)16(13)7-8-21(17,4)12-22/h10,13,15-19H,5-9,11H2,1-4H3/t13-,15-,16+,17-,18-,19+,21+/m0/s1
InChIKeyYAYDQYHMMNESNH-CFYDALQJSA-N
MW297.49 g/mol
LogP5.58
Rot. Bonds

About (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile

(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile (PubChem CID 44566841) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile
PubChem CID44566841
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile
SMILESC[C@H]1C[C@H]2CC(C)(C)C=C3CC[C@H]4[C@@H]([C@@H]1CC[C@]4(C)C#N)[C@@H]32
InChIInChI=1S/C21H31N/c1-13-9-15-11-20(2,3)10-14-5-6-17-19(18(14)15)16(13)7-8-21(17,4)12-22/h10,13,15-19H,5-9,11H2,1-4H3/t13-,15-,16+,17-,18-,19+,21+/m0/s1
InChIKeyYAYDQYHMMNESNH-CFYDALQJSA-N
XLogP5.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile?
The IUPAC name of (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile (CID 44566841) is (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile.
What is the SMILES notation for (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile?
The canonical SMILES for (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile is C[C@H]1C[C@H]2CC(C)(C)C=C3CC[C@H]4[C@@H]([C@@H]1CC[C@]4(C)C#N)[C@@H]32.
What is the InChIKey of (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile?
The InChIKey is YAYDQYHMMNESNH-CFYDALQJSA-N. The full InChI is InChI=1S/C21H31N/c1-13-9-15-11-20(2,3)10-14-5-6-17-19(18(14)15)16(13)7-8-21(17,4)12-22/h10,13,15-19H,5-9,11H2,1-4H3/t13-,15-,16+,17-,18-,19+,21+/m0/s1.
What are the key properties of (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile?
(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile has a molecular weight of 297.49 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile is sourced from PubChem (CID 44566841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).