1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine

C24H27Cl2FN4 — CID 170144486

IUPAC1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine
SMILESFc1c(Cl)cc(Cl)cc1Nc1nccc2ccc(NCCCCN3CCCCC3)cc12
InChIInChI=1S/C24H27Cl2FN4/c25-18-14-21(26)23(27)22(15-18)30-24-20-16-19(7-6-17(20)8-10-29-24)28-9-2-5-13-31-11-3-1-4-12-31/h6-8,10,14-16,28H,1-5,9,11-13H2,(H,29,30)
InChIKeyUNBPYPMOJHEBOF-UHFFFAOYSA-N
MW461.41 g/mol
LogP7.10
Rot. Bonds8

About 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine

1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine (PubChem CID 170144486) has the molecular formula C24H27Cl2FN4 and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine.

Molecular Properties

Compound Name1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine
PubChem CID170144486
Molecular FormulaC24H27Cl2FN4
Molecular Weight461.41 g/mol
Exact Mass460.16
IUPAC Name1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine
SMILESFc1c(Cl)cc(Cl)cc1Nc1nccc2ccc(NCCCCN3CCCCC3)cc12
InChIInChI=1S/C24H27Cl2FN4/c25-18-14-21(26)23(27)22(15-18)30-24-20-16-19(7-6-17(20)8-10-29-24)28-9-2-5-13-31-11-3-1-4-12-31/h6-8,10,14-16,28H,1-5,9,11-13H2,(H,29,30)
InChIKeyUNBPYPMOJHEBOF-UHFFFAOYSA-N
XLogP7.10
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine?
The IUPAC name of 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine (CID 170144486) is 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine.
What is the SMILES notation for 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine?
The canonical SMILES for 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine is Fc1c(Cl)cc(Cl)cc1Nc1nccc2ccc(NCCCCN3CCCCC3)cc12.
What is the InChIKey of 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine?
The InChIKey is UNBPYPMOJHEBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4/c25-18-14-21(26)23(27)22(15-18)30-24-20-16-19(7-6-17(20)8-10-29-24)28-9-2-5-13-31-11-3-1-4-12-31/h6-8,10,14-16,28H,1-5,9,11-13H2,(H,29,30).
What are the key properties of 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine?
1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine has a molecular weight of 461.41 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dichloro-2-fluorophenyl)-7-N-(4-piperidin-1-ylbutyl)isoquinoline-1,7-diamine is sourced from PubChem (CID 170144486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).