(5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile

C22H15N5 — CID 45278369

IUPAC(5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccnc2ccccc12
InChIInChI=1S/C22H15N5/c1-12-16(9-14-7-8-26-19-6-4-3-5-15(14)19)20-13(2)18(11-24)22(25)27-21(20)17(12)10-23/h3-9H,1-2H3,(H2,25,27)/b16-9+
InChIKeyIHSFDVZRVMMXQJ-CXUHLZMHSA-N
MW349.40 g/mol
LogP4.24
Rot. Bonds1

About (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile

(5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 45278369) has the molecular formula C22H15N5 and a molecular weight of 349.40 g/mol. Its IUPAC name is (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID45278369
Molecular FormulaC22H15N5
Molecular Weight349.40 g/mol
Exact Mass349.13
IUPAC Name(5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccnc2ccccc12
InChIInChI=1S/C22H15N5/c1-12-16(9-14-7-8-26-19-6-4-3-5-15(14)19)20-13(2)18(11-24)22(25)27-21(20)17(12)10-23/h3-9H,1-2H3,(H2,25,27)/b16-9+
InChIKeyIHSFDVZRVMMXQJ-CXUHLZMHSA-N
XLogP4.24
TPSA99.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile (CID 45278369) is (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccnc2ccccc12.
What is the InChIKey of (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is IHSFDVZRVMMXQJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H15N5/c1-12-16(9-14-7-8-26-19-6-4-3-5-15(14)19)20-13(2)18(11-24)22(25)27-21(20)17(12)10-23/h3-9H,1-2H3,(H2,25,27)/b16-9+.
What are the key properties of (5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile?
(5E)-2-amino-4,6-dimethyl-5-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 349.40 g/mol, XLogP of 4.24, 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-(quinolin-4-ylmethylidene)cyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 45278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).