tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate

C32H46N2O6 — CID 163724059

IUPACtert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate
SMILESCCCN(CCCC(CC)CCc1cc2c(=O)n(C)cc(-c3ccc(OC)c(OC)c3)c2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N2O6/c1-9-17-34(31(36)40-32(3,4)5)18-11-12-22(10-2)13-15-24-20-25-29(39-24)26(21-33(6)30(25)35)23-14-16-27(37-7)28(19-23)38-8/h14,16,19-22H,9-13,15,17-18H2,1-8H3
InChIKeyKUBSDWGNJYNARN-UHFFFAOYSA-N
MW554.73 g/mol
LogP7.20
Rot. Bonds13

About tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate

tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate (PubChem CID 163724059) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate
PubChem CID163724059
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC Nametert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate
SMILESCCCN(CCCC(CC)CCc1cc2c(=O)n(C)cc(-c3ccc(OC)c(OC)c3)c2o1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N2O6/c1-9-17-34(31(36)40-32(3,4)5)18-11-12-22(10-2)13-15-24-20-25-29(39-24)26(21-33(6)30(25)35)23-14-16-27(37-7)28(19-23)38-8/h14,16,19-22H,9-13,15,17-18H2,1-8H3
InChIKeyKUBSDWGNJYNARN-UHFFFAOYSA-N
XLogP7.20
TPSA83.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate (CID 163724059) is tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate is CCCN(CCCC(CC)CCc1cc2c(=O)n(C)cc(-c3ccc(OC)c(OC)c3)c2o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate?
The InChIKey is KUBSDWGNJYNARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-9-17-34(31(36)40-32(3,4)5)18-11-12-22(10-2)13-15-24-20-25-29(39-24)26(21-33(6)30(25)35)23-14-16-27(37-7)28(19-23)38-8/h14,16,19-22H,9-13,15,17-18H2,1-8H3.
What are the key properties of tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate?
tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate has a molecular weight of 554.73 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxofuro[3,2-c]pyridin-2-yl]-4-ethylhexyl]-N-propylcarbamate is sourced from PubChem (CID 163724059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).