1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one

C28H34ClN3O3 — CID 66715306

IUPAC1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one
SMILESCOc1cc(-c2ccc3ncc(C(=O)C(C)C)c(N4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C28H34ClN3O3/c1-17(2)27(33)22-15-30-24-7-6-19(20-13-23(29)28(34)25(14-20)35-5)12-21(24)26(22)32-10-8-18(9-11-32)16-31(3)4/h6-7,12-15,17-18,34H,8-11,16H2,1-5H3
InChIKeyDQSYKKBYQQZOTP-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.89
Rot. Bonds7

About 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one

1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one (PubChem CID 66715306) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one
PubChem CID66715306
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one
SMILESCOc1cc(-c2ccc3ncc(C(=O)C(C)C)c(N4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C28H34ClN3O3/c1-17(2)27(33)22-15-30-24-7-6-19(20-13-23(29)28(34)25(14-20)35-5)12-21(24)26(22)32-10-8-18(9-11-32)16-31(3)4/h6-7,12-15,17-18,34H,8-11,16H2,1-5H3
InChIKeyDQSYKKBYQQZOTP-UHFFFAOYSA-N
XLogP5.89
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one (CID 66715306) is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one is COc1cc(-c2ccc3ncc(C(=O)C(C)C)c(N4CCC(CN(C)C)CC4)c3c2)cc(Cl)c1O.
What is the InChIKey of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one?
The InChIKey is DQSYKKBYQQZOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-17(2)27(33)22-15-30-24-7-6-19(20-13-23(29)28(34)25(14-20)35-5)12-21(24)26(22)32-10-8-18(9-11-32)16-31(3)4/h6-7,12-15,17-18,34H,8-11,16H2,1-5H3.
What are the key properties of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one?
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one has a molecular weight of 496.05 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 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)methyl]piperidin-1-yl]quinolin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 66715306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).