3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

C16H18ClIN2 — CID 156538673

IUPAC3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2CC(CI)C2)c2cnc(Cl)cc12
InChIInChI=1S/C16H18ClIN2/c1-10(2)12-3-4-15(20-8-11(6-18)9-20)14-7-19-16(17)5-13(12)14/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyDPTTXKSJKKWGDA-UHFFFAOYSA-N
MW400.69 g/mol
LogP4.88
Rot. Bonds3

About 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (PubChem CID 156538673) has the molecular formula C16H18ClIN2 and a molecular weight of 400.69 g/mol. Its IUPAC name is 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
PubChem CID156538673
Molecular FormulaC16H18ClIN2
Molecular Weight400.69 g/mol
Exact Mass400.02
IUPAC Name3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2CC(CI)C2)c2cnc(Cl)cc12
InChIInChI=1S/C16H18ClIN2/c1-10(2)12-3-4-15(20-8-11(6-18)9-20)14-7-19-16(17)5-13(12)14/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyDPTTXKSJKKWGDA-UHFFFAOYSA-N
XLogP4.88
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170160424
3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
CID 166546801
1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
CID 170049773
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
CID 177079471
3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170710889
6-chloro-1-(3,4-difluoropyrrolidin-1-yl)-4-propan-2-yl-2,7-naphthyridine
CID 167277006
6-chloro-1-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-propan-2-yl-2,7-naphthyridine
CID 166546989
1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)-N-methylazetidin-3-amine
CID 175554443
3-chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156802213
6-chloro-4-propan-2-yl-1-pyrrolidin-1-yl-2,7-naphthyridine
CID 166546752
5-[3-(methylsulfanylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-2-amine
CID 167269235
8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine
CID 175864787

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (CID 156538673) is 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is CC(C)c1ccc(N2CC(CI)C2)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The InChIKey is DPTTXKSJKKWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClIN2/c1-10(2)12-3-4-15(20-8-11(6-18)9-20)14-7-19-16(17)5-13(12)14/h3-5,7,10-11H,6,8-9H2,1-2H3.
What are the key properties of 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline has a molecular weight of 400.69 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 156538673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).