(1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile

C21H31N — CID 44566839

IUPAC(1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile
SMILESCC1=C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@H]4CC[C@H](C1C)[C@@H]2[C@H]34
InChIInChI=1S/C21H31N/c1-12-9-15-10-13(2)16-7-8-21(4,11-22)18-6-5-17(14(12)3)19(15)20(16)18/h9,13-20H,5-8,10H2,1-4H3/t13-,14?,15+,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyIBAYMLMAQMYLOI-QIRVJITBSA-N
MW297.49 g/mol
LogP5.44
Rot. Bonds

About (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile

(1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile (PubChem CID 44566839) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile
PubChem CID44566839
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile
SMILESCC1=C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@H]4CC[C@H](C1C)[C@@H]2[C@H]34
InChIInChI=1S/C21H31N/c1-12-9-15-10-13(2)16-7-8-21(4,11-22)18-6-5-17(14(12)3)19(15)20(16)18/h9,13-20H,5-8,10H2,1-4H3/t13-,14?,15+,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyIBAYMLMAQMYLOI-QIRVJITBSA-N
XLogP5.44
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 ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile?
The IUPAC name of (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile (CID 44566839) is (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile.
What is the SMILES notation for (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile?
The canonical SMILES for (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile is CC1=C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@H]4CC[C@H](C1C)[C@@H]2[C@H]34.
What is the InChIKey of (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile?
The InChIKey is IBAYMLMAQMYLOI-QIRVJITBSA-N. The full InChI is InChI=1S/C21H31N/c1-12-9-15-10-13(2)16-7-8-21(4,11-22)18-6-5-17(14(12)3)19(15)20(16)18/h9,13-20H,5-8,10H2,1-4H3/t13-,14?,15+,16+,17+,18-,19+,20+,21+/m0/s1.
What are the key properties of (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile?
(1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile has a molecular weight of 297.49 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile is sourced from PubChem (CID 44566839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).