1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline

C16H18ClN — CID 171430158

IUPAC1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
SMILESCC1(C)CCC(c2ccc3c(Cl)nccc3c2)C1
InChIInChI=1S/C16H18ClN/c1-16(2)7-5-13(10-16)11-3-4-14-12(9-11)6-8-18-15(14)17/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyMNPYHPRDSOTQRI-UHFFFAOYSA-N
MW259.78 g/mol
LogP5.18
Rot. Bonds1

About 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline

1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline (PubChem CID 171430158) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline.

Molecular Properties

Compound Name1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
PubChem CID171430158
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC Name1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
SMILESCC1(C)CCC(c2ccc3c(Cl)nccc3c2)C1
InChIInChI=1S/C16H18ClN/c1-16(2)7-5-13(10-16)11-3-4-14-12(9-11)6-8-18-15(14)17/h3-4,6,8-9,13H,5,7,10H2,1-2H3
InChIKeyMNPYHPRDSOTQRI-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.78
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
CID 170222364
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)naphthalen-2-yl]isoquinoline
CID 156621924
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;6-(3,3-dimethylcyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847173
1-(1-chloroisoquinolin-6-yl)ethanone
CID 119018146
1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline
CID 170435673
1-(3,5-dimethylphenyl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline
CID 166015667
7-(3,3-dimethylcyclopentyl)-2,3-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 169055388
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
[3-(3,3-dimethylcyclopentyl)phenyl]-methoxyborinic acid
CID 177141420
6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline
CID 167259518
(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol
CID 170614551
CID 177308331
CID 177308331

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
The IUPAC name of 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline (CID 171430158) is 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline.
What is the SMILES notation for 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
The canonical SMILES for 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline is CC1(C)CCC(c2ccc3c(Cl)nccc3c2)C1.
What is the InChIKey of 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
The InChIKey is MNPYHPRDSOTQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-16(2)7-5-13(10-16)11-3-4-14-12(9-11)6-8-18-15(14)17/h3-4,6,8-9,13H,5,7,10H2,1-2H3.
What are the key properties of 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline?
1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline has a molecular weight of 259.78 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline is sourced from PubChem (CID 171430158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).