1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone

C28H36ClN5O3 — CID 118031278

IUPAC1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C)CC1
InChIInChI=1S/C28H36ClN5O3/c1-17-8-10-33(11-9-17)16-23-26(29)22-12-20(6-7-24(22)31-27(23)37-5)28(36,21-14-34(15-21)19(3)35)25-13-30-18(2)32(25)4/h6-7,12-13,17,21,36H,8-11,14-16H2,1-5H3
InChIKeySDPKDRXZUDTKAC-UHFFFAOYSA-N
MW526.08 g/mol
LogP3.88
Rot. Bonds6

About 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone

1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone (PubChem CID 118031278) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone
PubChem CID118031278
Molecular FormulaC28H36ClN5O3
Molecular Weight526.08 g/mol
Exact Mass525.25
IUPAC Name1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C)CC1
InChIInChI=1S/C28H36ClN5O3/c1-17-8-10-33(11-9-17)16-23-26(29)22-12-20(6-7-24(22)31-27(23)37-5)28(36,21-14-34(15-21)19(3)35)25-13-30-18(2)32(25)4/h6-7,12-13,17,21,36H,8-11,14-16H2,1-5H3
InChIKeySDPKDRXZUDTKAC-UHFFFAOYSA-N
XLogP3.88
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone (CID 118031278) is 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone is COc1nc2ccc(C(O)(c3cnc(C)n3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C)CC1.
What is the InChIKey of 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?
The InChIKey is SDPKDRXZUDTKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-17-8-10-33(11-9-17)16-23-26(29)22-12-20(6-7-24(22)31-27(23)37-5)28(36,21-14-34(15-21)19(3)35)25-13-30-18(2)32(25)4/h6-7,12-13,17,21,36H,8-11,14-16H2,1-5H3.
What are the key properties of 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?
1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone has a molecular weight of 526.08 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 118031278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).