(2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine

C20H26N2O4S — CID 134520658

IUPAC(2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(S(C)(=O)=O)cc1-2
InChIInChI=1S/C20H26N2O4S/c1-13(2)9-20(3,21)12-26-15-5-6-16-14(7-15)11-25-18-10-22-19(8-17(16)18)27(4,23)24/h5-8,10,13H,9,11-12,21H2,1-4H3/t20-/m0/s1
InChIKeyXMWTVPWVVLJRAO-FQEVSTJZSA-N
MW390.51 g/mol
LogP3.19
Rot. Bonds6

About (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine (PubChem CID 134520658) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine
PubChem CID134520658
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(S(C)(=O)=O)cc1-2
InChIInChI=1S/C20H26N2O4S/c1-13(2)9-20(3,21)12-26-15-5-6-16-14(7-15)11-25-18-10-22-19(8-17(16)18)27(4,23)24/h5-8,10,13H,9,11-12,21H2,1-4H3/t20-/m0/s1
InChIKeyXMWTVPWVVLJRAO-FQEVSTJZSA-N
XLogP3.19
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine with MolForge

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Related Compounds

US10155760, Example 114
CID 118419870
US10174044, Example 48
CID 134520612
US10174044, Example 57
CID 134520668
US10023592, Example 200
CID 118021412
US10174044, Example 31
CID 134324067
US10174044, Example 51
CID 134520632
US10174044, Example 29
CID 134520635
US10174044, Example 50
CID 134520644
US10174044, Example 30
CID 134520665
US10174044, Example 56
CID 134520678
US10174044, Example 32
CID 134520684
5-[4-[1-[(4-Fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine
CID 24760977

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine (CID 134520658) is (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine is CC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(S(C)(=O)=O)cc1-2.
What is the InChIKey of (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine?
The InChIKey is XMWTVPWVVLJRAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-13(2)9-20(3,21)12-26-15-5-6-16-14(7-15)11-25-18-10-22-19(8-17(16)18)27(4,23)24/h5-8,10,13H,9,11-12,21H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine has a molecular weight of 390.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[(2-methylsulfonyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine is sourced from PubChem (CID 134520658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).