1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one

C29H36ClN3O3 — CID 86692935

IUPAC1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
SMILESCOc1cc(-c2ccc3ncc(C(=O)CC(C)C)c(NC4CCC(N(C)C)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C29H36ClN3O3/c1-17(2)12-26(34)23-16-31-25-11-6-18(19-14-24(30)29(35)27(15-19)36-5)13-22(25)28(23)32-20-7-9-21(10-8-20)33(3)4/h6,11,13-17,20-21,35H,7-10,12H2,1-5H3,(H,31,32)
InChIKeyJDYQGZNDVPWOBA-UHFFFAOYSA-N
MW510.08 g/mol
LogP6.78
Rot. Bonds8

About 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one

1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one (PubChem CID 86692935) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
PubChem CID86692935
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
SMILESCOc1cc(-c2ccc3ncc(C(=O)CC(C)C)c(NC4CCC(N(C)C)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C29H36ClN3O3/c1-17(2)12-26(34)23-16-31-25-11-6-18(19-14-24(30)29(35)27(15-19)36-5)13-22(25)28(23)32-20-7-9-21(10-8-20)33(3)4/h6,11,13-17,20-21,35H,7-10,12H2,1-5H3,(H,31,32)
InChIKeyJDYQGZNDVPWOBA-UHFFFAOYSA-N
XLogP6.78
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 56.78
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-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one (CID 86692935) is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one is COc1cc(-c2ccc3ncc(C(=O)CC(C)C)c(NC4CCC(N(C)C)CC4)c3c2)cc(Cl)c1O.
What is the InChIKey of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one?
The InChIKey is JDYQGZNDVPWOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-17(2)12-26(34)23-16-31-25-11-6-18(19-14-24(30)29(35)27(15-19)36-5)13-22(25)28(23)32-20-7-9-21(10-8-20)33(3)4/h6,11,13-17,20-21,35H,7-10,12H2,1-5H3,(H,31,32).
What are the key properties of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one?
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one has a molecular weight of 510.08 g/mol, XLogP of 6.78, 8 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-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 86692935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).