5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile

C23H23N5 — CID 3841540

IUPAC5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile
SMILESCC1CCC(C(C)C)C2=C1C(C#N)(C#N)C(C#N)(C#N)C(c1ccccc1)N2
InChIInChI=1S/C23H23N5/c1-15(2)18-10-9-16(3)19-20(18)28-21(17-7-5-4-6-8-17)23(13-26,14-27)22(19,11-24)12-25/h4-8,15-16,18,21,28H,9-10H2,1-3H3
InChIKeyCNUAJBSOIJZAHJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.35
Rot. Bonds2

About 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile

5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile (PubChem CID 3841540) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile.

Molecular Properties

Compound Name5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile
PubChem CID3841540
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile
SMILESCC1CCC(C(C)C)C2=C1C(C#N)(C#N)C(C#N)(C#N)C(c1ccccc1)N2
InChIInChI=1S/C23H23N5/c1-15(2)18-10-9-16(3)19-20(18)28-21(17-7-5-4-6-8-17)23(13-26,14-27)22(19,11-24)12-25/h4-8,15-16,18,21,28H,9-10H2,1-3H3
InChIKeyCNUAJBSOIJZAHJ-UHFFFAOYSA-N
XLogP4.35
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile?
The IUPAC name of 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile (CID 3841540) is 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile.
What is the SMILES notation for 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile?
The canonical SMILES for 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile is CC1CCC(C(C)C)C2=C1C(C#N)(C#N)C(C#N)(C#N)C(c1ccccc1)N2.
What is the InChIKey of 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile?
The InChIKey is CNUAJBSOIJZAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c1-15(2)18-10-9-16(3)19-20(18)28-21(17-7-5-4-6-8-17)23(13-26,14-27)22(19,11-24)12-25/h4-8,15-16,18,21,28H,9-10H2,1-3H3.
What are the key properties of 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile?
5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile has a molecular weight of 369.47 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-8-propan-2-yl-1,2,5,6,7,8-hexahydroquinoline-3,3,4,4-tetracarbonitrile is sourced from PubChem (CID 3841540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).