N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C16H17ClN2O2 — CID 106542717

IUPACN-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESClCC1(Nc2nccc3cc4c(cc23)OCO4)CCCC1
InChIInChI=1S/C16H17ClN2O2/c17-9-16(4-1-2-5-16)19-15-12-8-14-13(20-10-21-14)7-11(12)3-6-18-15/h3,6-8H,1-2,4-5,9-10H2,(H,18,19)
InChIKeyIPGAKULZLPWLRM-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.93
Rot. Bonds3

About N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106542717) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106542717
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESClCC1(Nc2nccc3cc4c(cc23)OCO4)CCCC1
InChIInChI=1S/C16H17ClN2O2/c17-9-16(4-1-2-5-16)19-15-12-8-14-13(20-10-21-14)7-11(12)3-6-18-15/h3,6-8H,1-2,4-5,9-10H2,(H,18,19)
InChIKeyIPGAKULZLPWLRM-UHFFFAOYSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106542717) is N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is ClCC1(Nc2nccc3cc4c(cc23)OCO4)CCCC1.
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is IPGAKULZLPWLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-9-16(4-1-2-5-16)19-15-12-8-14-13(20-10-21-14)7-11(12)3-6-18-15/h3,6-8H,1-2,4-5,9-10H2,(H,18,19).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 304.78 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106542717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).