7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]

C16H20ClNO2 — CID 135313944

IUPAC7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]
SMILESCOCCCOc1cc2c(cc1Cl)C=NC1(CCC1)C2
InChIInChI=1S/C16H20ClNO2/c1-19-6-3-7-20-15-9-12-10-16(4-2-5-16)18-11-13(12)8-14(15)17/h8-9,11H,2-7,10H2,1H3
InChIKeyIWHJNKKVPNJMHC-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.65
Rot. Bonds5

About 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]

7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane] (PubChem CID 135313944) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane].

Molecular Properties

Compound Name7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]
PubChem CID135313944
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]
SMILESCOCCCOc1cc2c(cc1Cl)C=NC1(CCC1)C2
InChIInChI=1S/C16H20ClNO2/c1-19-6-3-7-20-15-9-12-10-16(4-2-5-16)18-11-13(12)8-14(15)17/h8-9,11H,2-7,10H2,1H3
InChIKeyIWHJNKKVPNJMHC-UHFFFAOYSA-N
XLogP3.65
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]?
The IUPAC name of 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane] (CID 135313944) is 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane].
What is the SMILES notation for 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]?
The canonical SMILES for 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane] is COCCCOc1cc2c(cc1Cl)C=NC1(CCC1)C2.
What is the InChIKey of 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]?
The InChIKey is IWHJNKKVPNJMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-19-6-3-7-20-15-9-12-10-16(4-2-5-16)18-11-13(12)8-14(15)17/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane]?
7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane] has a molecular weight of 293.79 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(3-methoxypropoxy)spiro[4H-isoquinoline-3,1'-cyclobutane] is sourced from PubChem (CID 135313944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).