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

C28H31N5 — CID 50860798

IUPAC(5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCN1c2cc(C)c(/C=C3\C(C)=C(C#N)c4nc(N)c(C#N)c(C)c43)cc2C(C)CC1(C)C
InChIInChI=1S/C28H31N5/c1-8-33-24-9-15(2)19(10-20(24)16(3)12-28(33,6)7)11-21-17(4)22(13-29)26-25(21)18(5)23(14-30)27(31)32-26/h9-11,16H,8,12H2,1-7H3,(H2,31,32)/b21-11+
InChIKeyBOROBSBEYAWXAJ-SRZZPIQSSA-N
MW437.59 g/mol
LogP6.12
Rot. Bonds2

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

(5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 50860798) has the molecular formula C28H31N5 and a molecular weight of 437.59 g/mol. Its IUPAC name is (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID50860798
Molecular FormulaC28H31N5
Molecular Weight437.59 g/mol
Exact Mass437.26
IUPAC Name(5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCN1c2cc(C)c(/C=C3\C(C)=C(C#N)c4nc(N)c(C#N)c(C)c43)cc2C(C)CC1(C)C
InChIInChI=1S/C28H31N5/c1-8-33-24-9-15(2)19(10-20(24)16(3)12-28(33,6)7)11-21-17(4)22(13-29)26-25(21)18(5)23(14-30)27(31)32-26/h9-11,16H,8,12H2,1-7H3,(H2,31,32)/b21-11+
InChIKeyBOROBSBEYAWXAJ-SRZZPIQSSA-N
XLogP6.12
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.12
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-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 50860798) is (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CCN1c2cc(C)c(/C=C3\C(C)=C(C#N)c4nc(N)c(C#N)c(C)c43)cc2C(C)CC1(C)C.
What is the InChIKey of (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is BOROBSBEYAWXAJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C28H31N5/c1-8-33-24-9-15(2)19(10-20(24)16(3)12-28(33,6)7)11-21-17(4)22(13-29)26-25(21)18(5)23(14-30)27(31)32-26/h9-11,16H,8,12H2,1-7H3,(H2,31,32)/b21-11+.
What are the key properties of (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
(5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 437.59 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 50860798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).