2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

C27H30ClFN4 — CID 162653157

IUPAC2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Cl)ccc1-c1ccc(CN2CCc3c(F)ccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C27H30ClFN4/c1-19-15-21(28)4-6-23(19)20-3-5-22(30-16-20)17-32-10-9-24-25(18-32)27(8-7-26(24)29)33-13-11-31(2)12-14-33/h3-8,15-16H,9-14,17-18H2,1-2H3
InChIKeyFIUFAOQJEAKLID-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.16
Rot. Bonds4

About 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 162653157) has the molecular formula C27H30ClFN4 and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID162653157
Molecular FormulaC27H30ClFN4
Molecular Weight465.02 g/mol
Exact Mass464.21
IUPAC Name2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Cl)ccc1-c1ccc(CN2CCc3c(F)ccc(N4CCN(C)CC4)c3C2)nc1
InChIInChI=1S/C27H30ClFN4/c1-19-15-21(28)4-6-23(19)20-3-5-22(30-16-20)17-32-10-9-24-25(18-32)27(8-7-26(24)29)33-13-11-31(2)12-14-33/h3-8,15-16H,9-14,17-18H2,1-2H3
InChIKeyFIUFAOQJEAKLID-UHFFFAOYSA-N
XLogP5.16
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (CID 162653157) is 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is Cc1cc(Cl)ccc1-c1ccc(CN2CCc3c(F)ccc(N4CCN(C)CC4)c3C2)nc1.
What is the InChIKey of 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is FIUFAOQJEAKLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4/c1-19-15-21(28)4-6-23(19)20-3-5-22(30-16-20)17-32-10-9-24-25(18-32)27(8-7-26(24)29)33-13-11-31(2)12-14-33/h3-8,15-16H,9-14,17-18H2,1-2H3.
What are the key properties of 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 465.02 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-2-methylphenyl)-2-pyridinyl]methyl]-5-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162653157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).