tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate

C30H40N4O4S — CID 86281497

About tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate (PubChem CID 86281497) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate
• PubChem CID: 86281497
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate
• SMILES: CC1CN(c2nc(SCCc3ccc(NC(=O)OC(C)(C)C)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
• InChI: InChI=1S/C30H40N4O4S/c1-19-16-34(17-20(2)37-19)26-25-18-36-30(6,7)14-23(25)24(15-31)27(33-26)39-13-12-21-8-10-22(11-9-21)32-28(35)38-29(3,4)5/h8-11,19-20H,12-14,16-18H2,1-7H3,(H,32,35)
• InChIKey: YCPFSFKAVAKZRR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 96.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate (CID 86281497) is tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate is CC1CN(c2nc(SCCc3ccc(NC(=O)OC(C)(C)C)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1.

What is the InChIKey of tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

The InChIKey is YCPFSFKAVAKZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-19-16-34(17-20(2)37-19)26-25-18-36-30(6,7)14-23(25)24(15-31)27(33-26)39-13-12-21-8-10-22(11-9-21)32-28(35)38-29(3,4)5/h8-11,19-20H,12-14,16-18H2,1-7H3,(H,32,35).

What are the key properties of tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate has a molecular weight of 552.74 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate is sourced from PubChem (CID 86281497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).