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

C27H29N5 — CID 124649020

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

(5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 124649020) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

• Compound Name: (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• PubChem CID: 124649020
• Molecular Formula: C27H29N5
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.24
• IUPAC Name: (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• SMILES: CCN1c2ccc(/C=C3/C(C)=C(C#N)c4nc(N)c(C#N)c(C)c43)cc2[C@H](C)CC1(C)C
• InChI: InChI=1S/C27H29N5/c1-7-32-23-9-8-18(10-19(23)15(2)12-27(32,5)6)11-20-16(3)21(13-28)25-24(20)17(4)22(14-29)26(30)31-25/h8-11,15H,7,12H2,1-6H3,(H2,30,31)/b20-11-/t15-/m1/s1
• InChIKey: PCYPFMKGUZCQQU-UWOKGBPVSA-N
• XLogP: 5.81
• TPSA: 89.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The IUPAC name of (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 124649020) is (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

What is the SMILES notation for (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The canonical SMILES for (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CCN1c2ccc(/C=C3/C(C)=C(C#N)c4nc(N)c(C#N)c(C)c43)cc2[C@H](C)CC1(C)C.

What is the InChIKey of (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The InChIKey is PCYPFMKGUZCQQU-UWOKGBPVSA-N. The full InChI is InChI=1S/C27H29N5/c1-7-32-23-9-8-18(10-19(23)15(2)12-27(32,5)6)11-20-16(3)21(13-28)25-24(20)17(4)22(14-29)26(30)31-25/h8-11,15H,7,12H2,1-6H3,(H2,30,31)/b20-11-/t15-/m1/s1.

What are the key properties of (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

(5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 423.56 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 124649020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).