3-chloro-1-imidazol-1-yl-4-pentylisoquinoline

C17H18ClN3 — CID 88838041

IUPAC3-chloro-1-imidazol-1-yl-4-pentylisoquinoline
SMILESCCCCCc1c(Cl)nc(-n2ccnc2)c2ccccc12
InChIInChI=1S/C17H18ClN3/c1-2-3-4-8-14-13-7-5-6-9-15(13)17(20-16(14)18)21-11-10-19-12-21/h5-7,9-12H,2-4,8H2,1H3
InChIKeyKOLHFEAMPFKWAK-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.81
Rot. Bonds5

About 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline

3-chloro-1-imidazol-1-yl-4-pentylisoquinoline (PubChem CID 88838041) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline.

Molecular Properties

Compound Name3-chloro-1-imidazol-1-yl-4-pentylisoquinoline
PubChem CID88838041
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name3-chloro-1-imidazol-1-yl-4-pentylisoquinoline
SMILESCCCCCc1c(Cl)nc(-n2ccnc2)c2ccccc12
InChIInChI=1S/C17H18ClN3/c1-2-3-4-8-14-13-7-5-6-9-15(13)17(20-16(14)18)21-11-10-19-12-21/h5-7,9-12H,2-4,8H2,1H3
InChIKeyKOLHFEAMPFKWAK-UHFFFAOYSA-N
XLogP4.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline?
The IUPAC name of 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline (CID 88838041) is 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline.
What is the SMILES notation for 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline?
The canonical SMILES for 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline is CCCCCc1c(Cl)nc(-n2ccnc2)c2ccccc12.
What is the InChIKey of 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline?
The InChIKey is KOLHFEAMPFKWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-2-3-4-8-14-13-7-5-6-9-15(13)17(20-16(14)18)21-11-10-19-12-21/h5-7,9-12H,2-4,8H2,1H3.
What are the key properties of 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline?
3-chloro-1-imidazol-1-yl-4-pentylisoquinoline has a molecular weight of 299.81 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-imidazol-1-yl-4-pentylisoquinoline is sourced from PubChem (CID 88838041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).