(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine

C29H32N6O2 — CID 46900614

IUPAC(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine
SMILESCO/N=C(\C)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIInChI=1S/C29H32N6O2/c1-20-10-11-23-24(31-20)7-5-8-25(23)34-16-14-33(15-17-34)13-12-22-6-4-9-26-29(22)37-18-27-28(21(2)32-36-3)30-19-35(26)27/h4-11,19H,12-18H2,1-3H3/b32-21+
InChIKeyQUHVYHRTOAXCMZ-RUMWWMSVSA-N
MW496.62 g/mol
LogP4.36
Rot. Bonds6

About (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine

(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine (PubChem CID 46900614) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine
PubChem CID46900614
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine
SMILESCO/N=C(\C)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIInChI=1S/C29H32N6O2/c1-20-10-11-23-24(31-20)7-5-8-25(23)34-16-14-33(15-17-34)13-12-22-6-4-9-26-29(22)37-18-27-28(21(2)32-36-3)30-19-35(26)27/h4-11,19H,12-18H2,1-3H3/b32-21+
InChIKeyQUHVYHRTOAXCMZ-RUMWWMSVSA-N
XLogP4.36
TPSA68.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine?
The IUPAC name of (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine (CID 46900614) is (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine.
What is the SMILES notation for (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine?
The canonical SMILES for (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine is CO/N=C(\C)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2.
What is the InChIKey of (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine?
The InChIKey is QUHVYHRTOAXCMZ-RUMWWMSVSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-20-10-11-23-24(31-20)7-5-8-25(23)34-16-14-33(15-17-34)13-12-22-6-4-9-26-29(22)37-18-27-28(21(2)32-36-3)30-19-35(26)27/h4-11,19H,12-18H2,1-3H3/b32-21+.
What are the key properties of (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine?
(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine has a molecular weight of 496.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine is sourced from PubChem (CID 46900614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).