1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline

C16H19ClN2O2 — CID 106542621

IUPAC1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(N3CCC(CCl)C3)c2cc1OC
InChIInChI=1S/C16H19ClN2O2/c1-20-14-7-12-3-5-18-16(13(12)8-15(14)21-2)19-6-4-11(9-17)10-19/h3,5,7-8,11H,4,6,9-10H2,1-2H3
InChIKeyYYPAQHQDCDYZCQ-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.32
Rot. Bonds4

About 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline

1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline (PubChem CID 106542621) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline
PubChem CID106542621
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(N3CCC(CCl)C3)c2cc1OC
InChIInChI=1S/C16H19ClN2O2/c1-20-14-7-12-3-5-18-16(13(12)8-15(14)21-2)19-6-4-11(9-17)10-19/h3,5,7-8,11H,4,6,9-10H2,1-2H3
InChIKeyYYPAQHQDCDYZCQ-UHFFFAOYSA-N
XLogP3.32
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline (CID 106542621) is 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline is COc1cc2ccnc(N3CCC(CCl)C3)c2cc1OC.
What is the InChIKey of 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline?
The InChIKey is YYPAQHQDCDYZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-20-14-7-12-3-5-18-16(13(12)8-15(14)21-2)19-6-4-11(9-17)10-19/h3,5,7-8,11H,4,6,9-10H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline?
1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline has a molecular weight of 306.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 106542621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).