5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine

C23H29ClN4O3S — CID 146221759

IUPAC5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine
SMILESCCS(=O)(=O)N1CC[C@H](N(C)c2cncc(N3C4OC4c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C23H29ClN4O3S/c1-5-32(29,30)27-9-8-16(14-27)26(4)17-11-18(13-25-12-17)28-22-21(31-22)19-7-6-15(24)10-20(19)23(28,2)3/h6-7,10-13,16,21-22H,5,8-9,14H2,1-4H3/t16-,21?,22?/m0/s1
InChIKeyZUOSGGLZDVMVBU-XDGVHFHYSA-N
MW477.03 g/mol
LogP3.75
Rot. Bonds5

About 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine

5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine (PubChem CID 146221759) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine.

Molecular Properties

Compound Name5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine
PubChem CID146221759
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine
SMILESCCS(=O)(=O)N1CC[C@H](N(C)c2cncc(N3C4OC4c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C23H29ClN4O3S/c1-5-32(29,30)27-9-8-16(14-27)26(4)17-11-18(13-25-12-17)28-22-21(31-22)19-7-6-15(24)10-20(19)23(28,2)3/h6-7,10-13,16,21-22H,5,8-9,14H2,1-4H3/t16-,21?,22?/m0/s1
InChIKeyZUOSGGLZDVMVBU-XDGVHFHYSA-N
XLogP3.75
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine with MolForge

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Related Compounds

5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342703
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342700
5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole
CID 141422223
2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one
CID 123609361
5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 163942618
5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 158084977
5-(3-chlorophenyl)-4-(1-ethylsulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 110266454
5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86343092
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
1-butylsulfonyl-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55767227
(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one
CID 158709195

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine?
The IUPAC name of 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine (CID 146221759) is 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine.
What is the SMILES notation for 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine?
The canonical SMILES for 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine is CCS(=O)(=O)N1CC[C@H](N(C)c2cncc(N3C4OC4c4ccc(Cl)cc4C3(C)C)c2)C1.
What is the InChIKey of 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine?
The InChIKey is ZUOSGGLZDVMVBU-XDGVHFHYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-5-32(29,30)27-9-8-16(14-27)26(4)17-11-18(13-25-12-17)28-22-21(31-22)19-7-6-15(24)10-20(19)23(28,2)3/h6-7,10-13,16,21-22H,5,8-9,14H2,1-4H3/t16-,21?,22?/m0/s1.
What are the key properties of 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine?
5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine has a molecular weight of 477.03 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3,3-dimethyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl)-N-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-N-methylpyridin-3-amine is sourced from PubChem (CID 146221759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).