3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline

C19H21ClN2O2S — CID 166550102

IUPAC3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline
SMILESC=C1N(c2ccc(C(C)C)c3cc(Cl)ncc23)C[C@]12C[C@@H]2S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O2S/c1-11(2)13-5-6-16(15-9-21-18(20)7-14(13)15)22-10-19(12(22)3)8-17(19)25(4,23)24/h5-7,9,11,17H,3,8,10H2,1-2,4H3/t17-,19+/m0/s1
InChIKeyJGNNEZULGHEEKI-PKOBYXMFSA-N
MW376.91 g/mol
LogP4.15
Rot. Bonds3

About 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline

3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline (PubChem CID 166550102) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline
PubChem CID166550102
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline
SMILESC=C1N(c2ccc(C(C)C)c3cc(Cl)ncc23)C[C@]12C[C@@H]2S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O2S/c1-11(2)13-5-6-16(15-9-21-18(20)7-14(13)15)22-10-19(12(22)3)8-17(19)25(4,23)24/h5-7,9,11,17H,3,8,10H2,1-2,4H3/t17-,19+/m0/s1
InChIKeyJGNNEZULGHEEKI-PKOBYXMFSA-N
XLogP4.15
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170710889
3-chloro-8-[3-(iodomethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538673
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
CID 177079471
3-chloro-8-[3-(2-methylsulfinylethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 170160424
1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-propylsulfanylazetidin-3-amine
CID 170049773
3-chloro-5-propan-2-yl-8-[3-(triazol-1-ylmethyl)azetidin-1-yl]isoquinoline
CID 166546801
N-[(2R,3S)-1-(7-chloro-1-propan-2-yl-2,6-naphthyridin-4-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide
CID 169186593
4-[(3-chloro-5-propan-2-ylisoquinolin-8-yl)oxymethyl]-3-methyl-1,3-oxazolidin-2-one
CID 166549955
3-chloro-5-methoxy-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
CID 166465651
6-chloro-1-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-4-propan-2-yl-2,7-naphthyridine
CID 166547154
1-(azetidin-1-yl)-6-chloro-4-propan-2-yl-2,7-naphthyridine;N,N-dimethylmethanamine
CID 166547202
6-chloro-1-(3,4-difluoropyrrolidin-1-yl)-4-propan-2-yl-2,7-naphthyridine
CID 167277006

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline (CID 166550102) is 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline is C=C1N(c2ccc(C(C)C)c3cc(Cl)ncc23)C[C@]12C[C@@H]2S(C)(=O)=O.
What is the InChIKey of 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline?
The InChIKey is JGNNEZULGHEEKI-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-11(2)13-5-6-16(15-9-21-18(20)7-14(13)15)22-10-19(12(22)3)8-17(19)25(4,23)24/h5-7,9,11,17H,3,8,10H2,1-2,4H3/t17-,19+/m0/s1.
What are the key properties of 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline?
3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline has a molecular weight of 376.91 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(2S,3R)-6-methylidene-2-methylsulfonyl-5-azaspiro[2.3]hexan-5-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 166550102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).