methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate

C22H21ClN2O3 — CID 69155737

IUPACmethyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate
SMILESCCCCC=Nn1c(C(=O)OC)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H21ClN2O3/c1-3-4-8-13-24-25-20(22(27)28-2)19(15-9-6-5-7-10-15)18-14-16(23)11-12-17(18)21(25)26/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyVZWHVZJLXMWPQU-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.13
Rot. Bonds6

About methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate

methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate (PubChem CID 69155737) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate
PubChem CID69155737
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Namemethyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate
SMILESCCCCC=Nn1c(C(=O)OC)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H21ClN2O3/c1-3-4-8-13-24-25-20(22(27)28-2)19(15-9-6-5-7-10-15)18-14-16(23)11-12-17(18)21(25)26/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyVZWHVZJLXMWPQU-UHFFFAOYSA-N
XLogP5.13
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate (CID 69155737) is methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate is CCCCC=Nn1c(C(=O)OC)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate?
The InChIKey is VZWHVZJLXMWPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-3-4-8-13-24-25-20(22(27)28-2)19(15-9-6-5-7-10-15)18-14-16(23)11-12-17(18)21(25)26/h5-7,9-14H,3-4,8H2,1-2H3.
What are the key properties of methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate?
methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 69155737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).