methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate

C21H24Cl3N3O4 — CID 134535407

IUPACmethyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1nc(Cl)c2c(c1Cl)-c1ccc(OCC(C)(N)CC(C)C)c(Cl)c1CO2
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)27-20(28)29-4/h5-6,10H,7-9,25H2,1-4H3,(H,26,27,28)
InChIKeyBHDUKCKQZNVVHY-UHFFFAOYSA-N
MW488.80 g/mol
LogP5.92
Rot. Bonds6

About methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate

methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate (PubChem CID 134535407) has the molecular formula C21H24Cl3N3O4 and a molecular weight of 488.80 g/mol. Its IUPAC name is methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
PubChem CID134535407
Molecular FormulaC21H24Cl3N3O4
Molecular Weight488.80 g/mol
Exact Mass487.08
IUPAC Namemethyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1nc(Cl)c2c(c1Cl)-c1ccc(OCC(C)(N)CC(C)C)c(Cl)c1CO2
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)27-20(28)29-4/h5-6,10H,7-9,25H2,1-4H3,(H,26,27,28)
InChIKeyBHDUKCKQZNVVHY-UHFFFAOYSA-N
XLogP5.92
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid
CID 138617324
[8-(2-amino-2,4-dimethylpentoxy)-7-fluoro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324088
methyl N-[4-[5-(2-amino-2,4-dimethylpentoxy)-6-(fluoromethyl)-2-pyridinyl]pyrimidin-2-yl]carbamate
CID 135390521
methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
CID 122449352
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate
CID 158710575
(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134520693
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617291
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 118429813
tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate;methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl]carbamate
CID 162012979

Frequently Asked Questions

What is the IUPAC name of methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
The IUPAC name of methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate (CID 134535407) is methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate.
What is the SMILES notation for methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
The canonical SMILES for methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate is COC(=O)Nc1nc(Cl)c2c(c1Cl)-c1ccc(OCC(C)(N)CC(C)C)c(Cl)c1CO2.
What is the InChIKey of methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
The InChIKey is BHDUKCKQZNVVHY-UHFFFAOYSA-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)27-20(28)29-4/h5-6,10H,7-9,25H2,1-4H3,(H,26,27,28).
What are the key properties of methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate has a molecular weight of 488.80 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-(2-amino-2,4-dimethylpentoxy)-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 134535407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).