[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid

C21H24Cl3N3O4 — CID 138617324

IUPAC[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1Cl)COc1c(Cl)nc(N(C)C(=O)O)c(Cl)c1-2
InChIInChI=1S/C21H24Cl3N3O4/c1-10(2)7-21(3,25)9-31-13-6-5-11-12(15(13)22)8-30-17-14(11)16(23)19(26-18(17)24)27(4)20(28)29/h5-6,10H,7-9,25H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyKLTRCVDCYRRYPQ-NRFANRHFSA-N
MW488.80 g/mol
LogP5.86
Rot. Bonds6

About [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid

[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid (PubChem CID 138617324) has the molecular formula C21H24Cl3N3O4 and a molecular weight of 488.80 g/mol. Its IUPAC name is [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid
PubChem CID138617324
Molecular FormulaC21H24Cl3N3O4
Molecular Weight488.80 g/mol
Exact Mass487.08
IUPAC Name[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1Cl)COc1c(Cl)nc(N(C)C(=O)O)c(Cl)c1-2
InChIInChI=1S/C21H24Cl3N3O4/c1-10(2)7-21(3,25)9-31-13-6-5-11-12(15(13)22)8-30-17-14(11)16(23)19(26-18(17)24)27(4)20(28)29/h5-6,10H,7-9,25H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyKLTRCVDCYRRYPQ-NRFANRHFSA-N
XLogP5.86
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134535407
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617291
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
[8-(2-amino-2,4-dimethylpentoxy)-7-fluoro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324088
[4-[5-[(2R)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325687
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325635
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325673
(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134520693
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325620
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl] carbamate
CID 118420360

Frequently Asked Questions

What is the IUPAC name of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid?
The IUPAC name of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid (CID 138617324) is [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid.
What is the SMILES notation for [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid?
The canonical SMILES for [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid is CC(C)C[C@](C)(N)COc1ccc2c(c1Cl)COc1c(Cl)nc(N(C)C(=O)O)c(Cl)c1-2.
What is the InChIKey of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid?
The InChIKey is KLTRCVDCYRRYPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24Cl3N3O4/c1-10(2)7-21(3,25)9-31-13-6-5-11-12(15(13)22)8-30-17-14(11)16(23)19(26-18(17)24)27(4)20(28)29/h5-6,10H,7-9,25H2,1-4H3,(H,28,29)/t21-/m0/s1.
What are the key properties of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid?
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid has a molecular weight of 488.80 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid is sourced from PubChem (CID 138617324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).