(5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile

C26H27N5 — CID 50858221

IUPAC(5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc2c(c1)C(C)CC(C)(C)N2C
InChIInChI=1S/C26H27N5/c1-14-11-26(4,5)31(6)22-8-7-17(9-18(14)22)10-19-15(2)20(12-27)24-23(19)16(3)21(13-28)25(29)30-24/h7-10,14H,11H2,1-6H3,(H2,29,30)/b19-10+
InChIKeyMIHGMGLLNRZQDT-VXLYETTFSA-N
MW409.54 g/mol
LogP5.42
Rot. Bonds1

About (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile

(5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 50858221) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID50858221
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name(5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc2c(c1)C(C)CC(C)(C)N2C
InChIInChI=1S/C26H27N5/c1-14-11-26(4,5)31(6)22-8-7-17(9-18(14)22)10-19-15(2)20(12-27)24-23(19)16(3)21(13-28)25(29)30-24/h7-10,14H,11H2,1-6H3,(H2,29,30)/b19-10+
InChIKeyMIHGMGLLNRZQDT-VXLYETTFSA-N
XLogP5.42
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile (CID 50858221) is (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc2c(c1)C(C)CC(C)(C)N2C.
What is the InChIKey of (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is MIHGMGLLNRZQDT-VXLYETTFSA-N. The full InChI is InChI=1S/C26H27N5/c1-14-11-26(4,5)31(6)22-8-7-17(9-18(14)22)10-19-15(2)20(12-27)24-23(19)16(3)21(13-28)25(29)30-24/h7-10,14H,11H2,1-6H3,(H2,29,30)/b19-10+.
What are the key properties of (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
(5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 409.54 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-4,6-dimethyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 50858221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).