1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one

C27H31Cl2N3O2 — CID 66716872

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C27H31Cl2N3O2/c1-4-25(33)21-14-30-24-10-7-17(18-12-22(28)27(34)23(29)13-18)11-20(24)26(21)31-19-8-5-16(6-9-19)15-32(2)3/h7,10-14,16,19,34H,4-6,8-9,15H2,1-3H3,(H,30,31)
InChIKeyTTXYXNAGFDQSJT-UHFFFAOYSA-N
MW500.47 g/mol
LogP7.04
Rot. Bonds7

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one (PubChem CID 66716872) has the molecular formula C27H31Cl2N3O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
PubChem CID66716872
Molecular FormulaC27H31Cl2N3O2
Molecular Weight500.47 g/mol
Exact Mass499.18
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
SMILESCCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C27H31Cl2N3O2/c1-4-25(33)21-14-30-24-10-7-17(18-12-22(28)27(34)23(29)13-18)11-20(24)26(21)31-19-8-5-16(6-9-19)15-32(2)3/h7,10-14,16,19,34H,4-6,8-9,15H2,1-3H3,(H,30,31)
InChIKeyTTXYXNAGFDQSJT-UHFFFAOYSA-N
XLogP7.04
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one (CID 66716872) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one is CCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one?
The InChIKey is TTXYXNAGFDQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2/c1-4-25(33)21-14-30-24-10-7-17(18-12-22(28)27(34)23(29)13-18)11-20(24)26(21)31-19-8-5-16(6-9-19)15-32(2)3/h7,10-14,16,19,34H,4-6,8-9,15H2,1-3H3,(H,30,31).
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one has a molecular weight of 500.47 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 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one is sourced from PubChem (CID 66716872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).