(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate

C29H30N6O2 — CID 153377500

IUPAC(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate
SMILESC=NO/C(=N\CCN1CCN(c2ccnc3cc(-c4cccnc4)ccc23)CC1)c1cccc(OC)c1
InChIInChI=1S/C29H30N6O2/c1-30-37-29(23-5-3-7-25(19-23)36-2)33-13-14-34-15-17-35(18-16-34)28-10-12-32-27-20-22(8-9-26(27)28)24-6-4-11-31-21-24/h3-12,19-21H,1,13-18H2,2H3/b33-29-
InChIKeyVUWLIEVYIBRXGH-IYOYZZHUSA-N
MW494.60 g/mol
LogP4.51
Rot. Bonds8

About (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate

(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate (PubChem CID 153377500) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate.

Molecular Properties

Compound Name(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate
PubChem CID153377500
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate
SMILESC=NO/C(=N\CCN1CCN(c2ccnc3cc(-c4cccnc4)ccc23)CC1)c1cccc(OC)c1
InChIInChI=1S/C29H30N6O2/c1-30-37-29(23-5-3-7-25(19-23)36-2)33-13-14-34-15-17-35(18-16-34)28-10-12-32-27-20-22(8-9-26(27)28)24-6-4-11-31-21-24/h3-12,19-21H,1,13-18H2,2H3/b33-29-
InChIKeyVUWLIEVYIBRXGH-IYOYZZHUSA-N
XLogP4.51
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
The IUPAC name of (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate (CID 153377500) is (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate.
What is the SMILES notation for (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
The canonical SMILES for (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate is C=NO/C(=N\CCN1CCN(c2ccnc3cc(-c4cccnc4)ccc23)CC1)c1cccc(OC)c1.
What is the InChIKey of (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
The InChIKey is VUWLIEVYIBRXGH-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-30-37-29(23-5-3-7-25(19-23)36-2)33-13-14-34-15-17-35(18-16-34)28-10-12-32-27-20-22(8-9-26(27)28)24-6-4-11-31-21-24/h3-12,19-21H,1,13-18H2,2H3/b33-29-.
What are the key properties of (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate has a molecular weight of 494.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate is sourced from PubChem (CID 153377500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).