5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline

C30H30Cl2N4 — CID 86608443

IUPAC5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2c(N3CCN(CCc4cccc(N5Cc6cc(Cl)c(Cl)cc6C5)c4)CC3)cccc2n1
InChIInChI=1S/C30H30Cl2N4/c1-21-8-9-26-29(33-21)6-3-7-30(26)35-14-12-34(13-15-35)11-10-22-4-2-5-25(16-22)36-19-23-17-27(31)28(32)18-24(23)20-36/h2-9,16-18H,10-15,19-20H2,1H3
InChIKeyQHIGVMKQTYAFOC-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.73
Rot. Bonds5

About 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline

5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline (PubChem CID 86608443) has the molecular formula C30H30Cl2N4 and a molecular weight of 517.50 g/mol. Its IUPAC name is 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
PubChem CID86608443
Molecular FormulaC30H30Cl2N4
Molecular Weight517.50 g/mol
Exact Mass516.18
IUPAC Name5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2c(N3CCN(CCc4cccc(N5Cc6cc(Cl)c(Cl)cc6C5)c4)CC3)cccc2n1
InChIInChI=1S/C30H30Cl2N4/c1-21-8-9-26-29(33-21)6-3-7-30(26)35-14-12-34(13-15-35)11-10-22-4-2-5-25(16-22)36-19-23-17-27(31)28(32)18-24(23)20-36/h2-9,16-18H,10-15,19-20H2,1H3
InChIKeyQHIGVMKQTYAFOC-UHFFFAOYSA-N
XLogP6.73
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline (CID 86608443) is 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline is Cc1ccc2c(N3CCN(CCc4cccc(N5Cc6cc(Cl)c(Cl)cc6C5)c4)CC3)cccc2n1.
What is the InChIKey of 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?
The InChIKey is QHIGVMKQTYAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4/c1-21-8-9-26-29(33-21)6-3-7-30(26)35-14-12-34(13-15-35)11-10-22-4-2-5-25(16-22)36-19-23-17-27(31)28(32)18-24(23)20-36/h2-9,16-18H,10-15,19-20H2,1H3.
What are the key properties of 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?
5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline has a molecular weight of 517.50 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 86608443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).