2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C26H27ClN4O3 — CID 66715855

IUPAC2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C26H27ClN4O3/c1-30-8-10-31(11-9-30)24(33)15-29-25-19-12-17(18-5-7-23(32)21(27)13-18)4-6-22(19)28-14-20(25)26(34)16-2-3-16/h4-7,12-14,16,32H,2-3,8-11,15H2,1H3,(H,28,29)
InChIKeyHETBQSIRCGBVPU-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.04
Rot. Bonds6

About 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 66715855) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID66715855
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C26H27ClN4O3/c1-30-8-10-31(11-9-30)24(33)15-29-25-19-12-17(18-5-7-23(32)21(27)13-18)4-6-22(19)28-14-20(25)26(34)16-2-3-16/h4-7,12-14,16,32H,2-3,8-11,15H2,1H3,(H,28,29)
InChIKeyHETBQSIRCGBVPU-UHFFFAOYSA-N
XLogP4.04
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 66715855) is 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1.
What is the InChIKey of 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HETBQSIRCGBVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-30-8-10-31(11-9-30)24(33)15-29-25-19-12-17(18-5-7-23(32)21(27)13-18)4-6-22(19)28-14-20(25)26(34)16-2-3-16/h4-7,12-14,16,32H,2-3,8-11,15H2,1H3,(H,28,29).
What are the key properties of 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 478.98 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 66715855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).