8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine

C20H27N3O4S — CID 138617309

IUPAC8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(CNS(=O)O)cc1-2
InChIInChI=1S/C20H27N3O4S/c1-13(2)8-20(3,21)12-27-16-4-5-17-14(6-16)11-26-19-10-22-15(7-18(17)19)9-23-28(24)25/h4-7,10,13,23H,8-9,11-12,21H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyGNVUHHRMHUXYGJ-FQEVSTJZSA-N
MW405.52 g/mol
LogP3.01
Rot. Bonds8

About 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine

8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine (PubChem CID 138617309) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine.

Molecular Properties

Compound Name8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
PubChem CID138617309
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(CNS(=O)O)cc1-2
InChIInChI=1S/C20H27N3O4S/c1-13(2)8-20(3,21)12-27-16-4-5-17-14(6-16)11-26-19-10-22-15(7-18(17)19)9-23-28(24)25/h4-7,10,13,23H,8-9,11-12,21H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyGNVUHHRMHUXYGJ-FQEVSTJZSA-N
XLogP3.01
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[8-[(2R)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520651
N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134324046
N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520625
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324061
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617287
1-(5H-chromeno[3,4-c]pyridin-8-yloxy)-2,4-dimethylpentan-2-amine
CID 141445863
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617291
(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134520693
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901
[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 138617301
5-[(2-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134324038

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine?
The IUPAC name of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine (CID 138617309) is 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine.
What is the SMILES notation for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine?
The canonical SMILES for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine is CC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(CNS(=O)O)cc1-2.
What is the InChIKey of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine?
The InChIKey is GNVUHHRMHUXYGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-13(2)8-20(3,21)12-27-16-4-5-17-14(6-16)11-26-19-10-22-15(7-18(17)19)9-23-28(24)25/h4-7,10,13,23H,8-9,11-12,21H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine?
8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine has a molecular weight of 405.52 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine is sourced from PubChem (CID 138617309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).