(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C29H21N5O2 — CID 5457324

IUPAC(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(C)c2oc(-c3cccc(N/C=c4/c(C)c(C#N)c5nc6ccccc6n5c4=O)c3)nc2c1
InChIInChI=1S/C29H21N5O2/c1-16-11-17(2)26-24(12-16)33-28(36-26)19-7-6-8-20(13-19)31-15-22-18(3)21(14-30)27-32-23-9-4-5-10-25(23)34(27)29(22)35/h4-13,15,31H,1-3H3/b22-15-
InChIKeyKRFRGYSUUYGLSO-JCMHNJIXSA-N
MW471.52 g/mol
LogP5.02
Rot. Bonds3

About (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 5457324) has the molecular formula C29H21N5O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID5457324
Molecular FormulaC29H21N5O2
Molecular Weight471.52 g/mol
Exact Mass471.17
IUPAC Name(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(C)c2oc(-c3cccc(N/C=c4/c(C)c(C#N)c5nc6ccccc6n5c4=O)c3)nc2c1
InChIInChI=1S/C29H21N5O2/c1-16-11-17(2)26-24(12-16)33-28(36-26)19-7-6-8-20(13-19)31-15-22-18(3)21(14-30)27-32-23-9-4-5-10-25(23)34(27)29(22)35/h4-13,15,31H,1-3H3/b22-15-
InChIKeyKRFRGYSUUYGLSO-JCMHNJIXSA-N
XLogP5.02
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 5457324) is (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(C)c2oc(-c3cccc(N/C=c4/c(C)c(C#N)c5nc6ccccc6n5c4=O)c3)nc2c1.
What is the InChIKey of (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is KRFRGYSUUYGLSO-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H21N5O2/c1-16-11-17(2)26-24(12-16)33-28(36-26)19-7-6-8-20(13-19)31-15-22-18(3)21(14-30)27-32-23-9-4-5-10-25(23)34(27)29(22)35/h4-13,15,31H,1-3H3/b22-15-.
What are the key properties of (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 471.52 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 5457324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).