4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide

C26H27Cl2N3O3 — CID 66715866

IUPAC4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C26H27Cl2N3O3/c1-14(32)20-13-29-23-9-6-16(17-11-21(27)25(33)22(28)12-17)10-19(23)24(20)30-18-7-4-15(5-8-18)26(34)31(2)3/h6,9-13,15,18,33H,4-5,7-8H2,1-3H3,(H,29,30)
InChIKeyGXOHNXJKEOEPKA-UHFFFAOYSA-N
MW500.43 g/mol
LogP6.18
Rot. Bonds5

About 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide

4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 66715866) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID66715866
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C26H27Cl2N3O3/c1-14(32)20-13-29-23-9-6-16(17-11-21(27)25(33)22(28)12-17)10-19(23)24(20)30-18-7-4-15(5-8-18)26(34)31(2)3/h6,9-13,15,18,33H,4-5,7-8H2,1-3H3,(H,29,30)
InChIKeyGXOHNXJKEOEPKA-UHFFFAOYSA-N
XLogP6.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide (CID 66715866) is 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is GXOHNXJKEOEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-14(32)20-13-29-23-9-6-16(17-11-21(27)25(33)22(28)12-17)10-19(23)24(20)30-18-7-4-15(5-8-18)26(34)31(2)3/h6,9-13,15,18,33H,4-5,7-8H2,1-3H3,(H,29,30).
What are the key properties of 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 66715866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).