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

C31H36N6O3 — CID 153377499

IUPACmethoxymethane;(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.COC
InChIInChI=1S/C29H30N6O2.C2H6O/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;1-3-2/h3-12,19-21H,1,13-18H2,2H3;1-2H3/b33-29-;
InChIKeyDWMIVVMHYKRMQW-OXLLZDOVSA-N
MW540.67 g/mol
LogP4.77
Rot. Bonds8

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

methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate (PubChem CID 153377499) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate.

Molecular Properties

Compound Namemethoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate
PubChem CID153377499
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Namemethoxymethane;(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.COC
InChIInChI=1S/C29H30N6O2.C2H6O/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;1-3-2/h3-12,19-21H,1,13-18H2,2H3;1-2H3/b33-29-;
InChIKeyDWMIVVMHYKRMQW-OXLLZDOVSA-N
XLogP4.77
TPSA84.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
The IUPAC name of methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate (CID 153377499) is methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate.
What is the SMILES notation for methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
The canonical SMILES for methoxymethane;(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.COC.
What is the InChIKey of methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
The InChIKey is DWMIVVMHYKRMQW-OXLLZDOVSA-N. The full InChI is InChI=1S/C29H30N6O2.C2H6O/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;1-3-2/h3-12,19-21H,1,13-18H2,2H3;1-2H3/b33-29-;.
What are the key properties of methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate?
methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate has a molecular weight of 540.67 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;(methylideneamino) 3-methoxy-N-[2-[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]ethyl]benzenecarboximidate is sourced from PubChem (CID 153377499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).