(methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate

C30H26F2N6O — CID 153377505

IUPAC(methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate
SMILESC=NO/C(=N\CCN1CCN(c2ccnc3cc(-c4cc(F)ccc4F)ccc23)CC1)c1cccc(C#N)c1
InChIInChI=1S/C30H26F2N6O/c1-34-39-30(23-4-2-3-21(17-23)20-33)36-11-12-37-13-15-38(16-14-37)29-9-10-35-28-18-22(5-7-25(28)29)26-19-24(31)6-8-27(26)32/h2-10,17-19H,1,11-16H2/b36-30-
InChIKeyDOMYRKYOPTWTMN-BBTNWVSFSA-N
MW524.58 g/mol
LogP5.25
Rot. Bonds7

About (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate

(methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate (PubChem CID 153377505) has the molecular formula C30H26F2N6O and a molecular weight of 524.58 g/mol. Its IUPAC name is (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate.

Molecular Properties

Compound Name(methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate
PubChem CID153377505
Molecular FormulaC30H26F2N6O
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name(methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate
SMILESC=NO/C(=N\CCN1CCN(c2ccnc3cc(-c4cc(F)ccc4F)ccc23)CC1)c1cccc(C#N)c1
InChIInChI=1S/C30H26F2N6O/c1-34-39-30(23-4-2-3-21(17-23)20-33)36-11-12-37-13-15-38(16-14-37)29-9-10-35-28-18-22(5-7-25(28)29)26-19-24(31)6-8-27(26)32/h2-10,17-19H,1,11-16H2/b36-30-
InChIKeyDOMYRKYOPTWTMN-BBTNWVSFSA-N
XLogP5.25
TPSA77.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate?
The IUPAC name of (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate (CID 153377505) is (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate.
What is the SMILES notation for (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate?
The canonical SMILES for (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate is C=NO/C(=N\CCN1CCN(c2ccnc3cc(-c4cc(F)ccc4F)ccc23)CC1)c1cccc(C#N)c1.
What is the InChIKey of (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate?
The InChIKey is DOMYRKYOPTWTMN-BBTNWVSFSA-N. The full InChI is InChI=1S/C30H26F2N6O/c1-34-39-30(23-4-2-3-21(17-23)20-33)36-11-12-37-13-15-38(16-14-37)29-9-10-35-28-18-22(5-7-25(28)29)26-19-24(31)6-8-27(26)32/h2-10,17-19H,1,11-16H2/b36-30-.
What are the key properties of (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate?
(methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate has a molecular weight of 524.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) 3-cyano-N-[2-[4-[7-(2,5-difluorophenyl)quinolin-4-yl]piperazin-1-yl]ethyl]benzenecarboximidate is sourced from PubChem (CID 153377505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).