6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride

C27H31Cl2N5O — CID 66684910

IUPAC6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C27H29N5O.2ClH/c1-20-10-11-23-24(29-20)7-3-8-25(23)31-15-13-30(14-16-31)12-4-6-21-5-2-9-26-27(21)33-18-22-17-28-19-32(22)26;;/h2-3,5,7-11,17,19H,4,6,12-16,18H2,1H3;2*1H
InChIKeySKHNSZUHWKFYTI-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.22
Rot. Bonds5

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

6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride (PubChem CID 66684910) has the molecular formula C27H31Cl2N5O and a molecular weight of 512.49 g/mol. Its IUPAC name is 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride.

Molecular Properties

Compound Name6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride
PubChem CID66684910
Molecular FormulaC27H31Cl2N5O
Molecular Weight512.49 g/mol
Exact Mass511.19
IUPAC Name6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C27H29N5O.2ClH/c1-20-10-11-23-24(29-20)7-3-8-25(23)31-15-13-30(14-16-31)12-4-6-21-5-2-9-26-27(21)33-18-22-17-28-19-32(22)26;;/h2-3,5,7-11,17,19H,4,6,12-16,18H2,1H3;2*1H
InChIKeySKHNSZUHWKFYTI-UHFFFAOYSA-N
XLogP5.22
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride?
The IUPAC name of 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride (CID 66684910) is 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride.
What is the SMILES notation for 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride?
The canonical SMILES for 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride is Cc1ccc2c(N3CCN(CCCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1.Cl.Cl.
What is the InChIKey of 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride?
The InChIKey is SKHNSZUHWKFYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.2ClH/c1-20-10-11-23-24(29-20)7-3-8-25(23)31-15-13-30(14-16-31)12-4-6-21-5-2-9-26-27(21)33-18-22-17-28-19-32(22)26;;/h2-3,5,7-11,17,19H,4,6,12-16,18H2,1H3;2*1H.
What are the key properties of 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride?
6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride has a molecular weight of 512.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-imidazo[5,1-c][1,4]benzoxazine;dihydrochloride is sourced from PubChem (CID 66684910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).