ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride

C29H33Cl2N5O3 — CID 66684445

IUPACethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1nnn2c1COc1c(CCN3CCC(c4cccc5nc(C)ccc45)CC3)cccc1-2.Cl.Cl
InChIInChI=1S/C29H31N5O3.2ClH/c1-3-36-29(35)27-26-18-37-28-21(6-4-9-25(28)34(26)32-31-27)14-17-33-15-12-20(13-16-33)22-7-5-8-24-23(22)11-10-19(2)30-24;;/h4-11,20H,3,12-18H2,1-2H3;2*1H
InChIKeyWZESROQPFOCTGR-UHFFFAOYSA-N
MW570.52 g/mol
LogP5.46
Rot. Bonds6

About ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride

ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride (PubChem CID 66684445) has the molecular formula C29H33Cl2N5O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride
PubChem CID66684445
Molecular FormulaC29H33Cl2N5O3
Molecular Weight570.52 g/mol
Exact Mass569.20
IUPAC Nameethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1nnn2c1COc1c(CCN3CCC(c4cccc5nc(C)ccc45)CC3)cccc1-2.Cl.Cl
InChIInChI=1S/C29H31N5O3.2ClH/c1-3-36-29(35)27-26-18-37-28-21(6-4-9-25(28)34(26)32-31-27)14-17-33-15-12-20(13-16-33)22-7-5-8-24-23(22)11-10-19(2)30-24;;/h4-11,20H,3,12-18H2,1-2H3;2*1H
InChIKeyWZESROQPFOCTGR-UHFFFAOYSA-N
XLogP5.46
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 55.46
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)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride (CID 66684445) is ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride is CCOC(=O)c1nnn2c1COc1c(CCN3CCC(c4cccc5nc(C)ccc45)CC3)cccc1-2.Cl.Cl.
What is the InChIKey of ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride?
The InChIKey is WZESROQPFOCTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.2ClH/c1-3-36-29(35)27-26-18-37-28-21(6-4-9-25(28)34(26)32-31-27)14-17-33-15-12-20(13-16-33)22-7-5-8-24-23(22)11-10-19(2)30-24;;/h4-11,20H,3,12-18H2,1-2H3;2*1H.
What are the key properties of ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride?
ethyl 6-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride has a molecular weight of 570.52 g/mol, XLogP of 5.46, 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)piperidin-1-yl]ethyl]-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 66684445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).