cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone

C28H31Cl2N3O2 — CID 66716323

IUPACcyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone
SMILESCN(C)CC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C28H31Cl2N3O2/c1-33(2)15-16-3-8-20(9-4-16)32-26-21-11-18(19-12-23(29)28(35)24(30)13-19)7-10-25(21)31-14-22(26)27(34)17-5-6-17/h7,10-14,16-17,20,35H,3-6,8-9,15H2,1-2H3,(H,31,32)
InChIKeyPEAZQTKOWOEYCZ-UHFFFAOYSA-N
MW512.48 g/mol
LogP7.04
Rot. Bonds7

About cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone

cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone (PubChem CID 66716323) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone
PubChem CID66716323
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone
SMILESCN(C)CC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C28H31Cl2N3O2/c1-33(2)15-16-3-8-20(9-4-16)32-26-21-11-18(19-12-23(29)28(35)24(30)13-19)7-10-25(21)31-14-22(26)27(34)17-5-6-17/h7,10-14,16-17,20,35H,3-6,8-9,15H2,1-2H3,(H,31,32)
InChIKeyPEAZQTKOWOEYCZ-UHFFFAOYSA-N
XLogP7.04
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
The IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone (CID 66716323) is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone is CN(C)CC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1.
What is the InChIKey of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
The InChIKey is PEAZQTKOWOEYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-33(2)15-16-3-8-20(9-4-16)32-26-21-11-18(19-12-23(29)28(35)24(30)13-19)7-10-25(21)31-14-22(26)27(34)17-5-6-17/h7,10-14,16-17,20,35H,3-6,8-9,15H2,1-2H3,(H,31,32).
What are the key properties of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone?
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone has a molecular weight of 512.48 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]methanone is sourced from PubChem (CID 66716323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).