8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline

C24H31ClN2O2 — CID 57111695

IUPAC8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc(C2CCN(CCC3CCNc4c(Cl)cccc43)CC2)cc1OC
InChIInChI=1S/C24H31ClN2O2/c1-28-22-7-6-19(16-23(22)29-2)17-9-13-27(14-10-17)15-11-18-8-12-26-24-20(18)4-3-5-21(24)25/h3-7,16-18,26H,8-15H2,1-2H3
InChIKeyUQIRCUVZWQXSCU-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.53
Rot. Bonds6

About 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline

8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 57111695) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline
PubChem CID57111695
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc(C2CCN(CCC3CCNc4c(Cl)cccc43)CC2)cc1OC
InChIInChI=1S/C24H31ClN2O2/c1-28-22-7-6-19(16-23(22)29-2)17-9-13-27(14-10-17)15-11-18-8-12-26-24-20(18)4-3-5-21(24)25/h3-7,16-18,26H,8-15H2,1-2H3
InChIKeyUQIRCUVZWQXSCU-UHFFFAOYSA-N
XLogP5.53
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline (CID 57111695) is 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline is COc1ccc(C2CCN(CCC3CCNc4c(Cl)cccc43)CC2)cc1OC.
What is the InChIKey of 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is UQIRCUVZWQXSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-28-22-7-6-19(16-23(22)29-2)17-9-13-27(14-10-17)15-11-18-8-12-26-24-20(18)4-3-5-21(24)25/h3-7,16-18,26H,8-15H2,1-2H3.
What are the key properties of 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline?
8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 414.98 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 57111695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).