(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile

C22H20N4O — CID 21229915

IUPAC(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H20N4O/c1-12(2)27-16-7-5-15(6-8-16)9-17-13(3)18(10-23)21-20(17)14(4)19(11-24)22(25)26-21/h5-9,12H,1-4H3,(H2,25,26)/b17-9-
InChIKeyOSCYQYONPCNWMC-MFOYZWKCSA-N
MW356.43 g/mol
LogP4.48
Rot. Bonds3

About (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile

(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 21229915) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID21229915
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H20N4O/c1-12(2)27-16-7-5-15(6-8-16)9-17-13(3)18(10-23)21-20(17)14(4)19(11-24)22(25)26-21/h5-9,12H,1-4H3,(H2,25,26)/b17-9-
InChIKeyOSCYQYONPCNWMC-MFOYZWKCSA-N
XLogP4.48
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.48
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 (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile (CID 21229915) is (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(OC(C)C)cc1.
What is the InChIKey of (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is OSCYQYONPCNWMC-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H20N4O/c1-12(2)27-16-7-5-15(6-8-16)9-17-13(3)18(10-23)21-20(17)14(4)19(11-24)22(25)26-21/h5-9,12H,1-4H3,(H2,25,26)/b17-9-.
What are the key properties of (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile?
(5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 356.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-4,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 21229915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).