ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate

C29H31N5O3 — CID 46900610

IUPACethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIInChI=1S/C29H31N5O3/c1-3-36-29(35)27-26-18-37-28-21(6-4-9-25(28)34(26)19-30-27)12-13-32-14-16-33(17-15-32)24-8-5-7-23-22(24)11-10-20(2)31-23/h4-11,19H,3,12-18H2,1-2H3
InChIKeyULXBTCAXCQWKDE-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.16
Rot. Bonds6

About ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate

ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 46900610) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID46900610
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Nameethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIInChI=1S/C29H31N5O3/c1-3-36-29(35)27-26-18-37-28-21(6-4-9-25(28)34(26)19-30-27)12-13-32-14-16-33(17-15-32)24-8-5-7-23-22(24)11-10-20(2)31-23/h4-11,19H,3,12-18H2,1-2H3
InChIKeyULXBTCAXCQWKDE-UHFFFAOYSA-N
XLogP4.16
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate (CID 46900610) is ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate is CCOC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2.
What is the InChIKey of ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is ULXBTCAXCQWKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-3-36-29(35)27-26-18-37-28-21(6-4-9-25(28)34(26)19-30-27)12-13-32-14-16-33(17-15-32)24-8-5-7-23-22(24)11-10-20(2)31-23/h4-11,19H,3,12-18H2,1-2H3.
What are the key properties of ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate?
ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 46900610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).