1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone

C27H32ClN3O3 — CID 66716613

IUPAC1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCOc1cc(-c2ccc3ncc(C(C)=O)c(N[C@@H]4CCC[C@@H](CN(C)C)C4)c3c2)cc(Cl)c1O
InChIInChI=1S/C27H32ClN3O3/c1-16(32)22-14-29-24-9-8-18(19-12-23(28)27(33)25(13-19)34-4)11-21(24)26(22)30-20-7-5-6-17(10-20)15-31(2)3/h8-9,11-14,17,20,33H,5-7,10,15H2,1-4H3,(H,29,30)/t17-,20-/m1/s1
InChIKeyXITXZTCEHJJIRZ-YLJYHZDGSA-N
MW482.02 g/mol
LogP6.00
Rot. Bonds7

About 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone

1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone (PubChem CID 66716613) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
PubChem CID66716613
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCOc1cc(-c2ccc3ncc(C(C)=O)c(N[C@@H]4CCC[C@@H](CN(C)C)C4)c3c2)cc(Cl)c1O
InChIInChI=1S/C27H32ClN3O3/c1-16(32)22-14-29-24-9-8-18(19-12-23(28)27(33)25(13-19)34-4)11-21(24)26(22)30-20-7-5-6-17(10-20)15-31(2)3/h8-9,11-14,17,20,33H,5-7,10,15H2,1-4H3,(H,29,30)/t17-,20-/m1/s1
InChIKeyXITXZTCEHJJIRZ-YLJYHZDGSA-N
XLogP6.00
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone (CID 66716613) is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone is COc1cc(-c2ccc3ncc(C(C)=O)c(N[C@@H]4CCC[C@@H](CN(C)C)C4)c3c2)cc(Cl)c1O.
What is the InChIKey of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The InChIKey is XITXZTCEHJJIRZ-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-16(32)22-14-29-24-9-8-18(19-12-23(28)27(33)25(13-19)34-4)11-21(24)26(22)30-20-7-5-6-17(10-20)15-31(2)3/h8-9,11-14,17,20,33H,5-7,10,15H2,1-4H3,(H,29,30)/t17-,20-/m1/s1.
What are the key properties of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone has a molecular weight of 482.02 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[(1R,3R)-3-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66716613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).