1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one

C25H28ClN3O2 — CID 66715421

IUPAC1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cnc2ccc(-c3ccc(O)c(Cl)c3)cc2c1NC1CCC(N)CC1
InChIInChI=1S/C25H28ClN3O2/c1-14(2)25(31)20-13-28-22-9-3-15(16-4-10-23(30)21(26)12-16)11-19(22)24(20)29-18-7-5-17(27)6-8-18/h3-4,9-14,17-18,30H,5-8,27H2,1-2H3,(H,28,29)
InChIKeyZHAXZYLQDLZGHC-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.78
Rot. Bonds5

About 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one

1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 66715421) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one
PubChem CID66715421
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cnc2ccc(-c3ccc(O)c(Cl)c3)cc2c1NC1CCC(N)CC1
InChIInChI=1S/C25H28ClN3O2/c1-14(2)25(31)20-13-28-22-9-3-15(16-4-10-23(30)21(26)12-16)11-19(22)24(20)29-18-7-5-17(27)6-8-18/h3-4,9-14,17-18,30H,5-8,27H2,1-2H3,(H,28,29)
InChIKeyZHAXZYLQDLZGHC-UHFFFAOYSA-N
XLogP5.78
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one (CID 66715421) is 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cnc2ccc(-c3ccc(O)c(Cl)c3)cc2c1NC1CCC(N)CC1.
What is the InChIKey of 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is ZHAXZYLQDLZGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-14(2)25(31)20-13-28-22-9-3-15(16-4-10-23(30)21(26)12-16)11-19(22)24(20)29-18-7-5-17(27)6-8-18/h3-4,9-14,17-18,30H,5-8,27H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one?
1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one has a molecular weight of 437.97 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminocyclohexyl)amino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 66715421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).