methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate

C26H35N3O6 — CID 134530901

IUPACmethyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C26H35N3O6/c1-16(2)12-26(6,29-24(31)35-25(3,4)5)15-34-18-8-9-19-17(10-18)14-33-21-13-27-22(11-20(19)21)28-23(30)32-7/h8-11,13,16H,12,14-15H2,1-7H3,(H,29,31)(H,27,28,30)
InChIKeyURJMDTGQKAJSAA-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.53
Rot. Bonds7

About methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate

methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate (PubChem CID 134530901) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
PubChem CID134530901
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Namemethyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C26H35N3O6/c1-16(2)12-26(6,29-24(31)35-25(3,4)5)15-34-18-8-9-19-17(10-18)14-33-21-13-27-22(11-20(19)21)28-23(30)32-7/h8-11,13,16H,12,14-15H2,1-7H3,(H,29,31)(H,27,28,30)
InChIKeyURJMDTGQKAJSAA-UHFFFAOYSA-N
XLogP5.53
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
The IUPAC name of methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate (CID 134530901) is methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate.
What is the SMILES notation for methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
The canonical SMILES for methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate is COC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
The InChIKey is URJMDTGQKAJSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-16(2)12-26(6,29-24(31)35-25(3,4)5)15-34-18-8-9-19-17(10-18)14-33-21-13-27-22(11-20(19)21)28-23(30)32-7/h8-11,13,16H,12,14-15H2,1-7H3,(H,29,31)(H,27,28,30).
What are the key properties of methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate?
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 134530901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).