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

C56H71N7O7S3 — CID 123462518

IUPACtert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate
SMILESCC1CN(c2nc(SCCc3cc(CC4(C)Cc5c(C#N)c(SCCc6ccc(NC(=O)OC(C)(C)C)cc6)nc(N6CC(C)OC(C)C6)c5CO4)cc(S(C)=O)c3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
InChIInChI=1S/C56H71N7O7S3/c1-34-28-62(29-35(2)68-34)49-47-32-66-55(8,9)24-43(47)45(26-57)51(60-49)72-19-17-39-20-40(22-42(21-39)73(11)65)23-56(10)25-44-46(27-58)52(61-50(48(44)33-67-56)63-30-36(3)69-37(4)31-63)71-18-16-38-12-14-41(15-13-38)59-53(64)70-54(5,6)7/h12-15,20-22,34-37H,16-19,23-25,28-33H2,1-11H3,(H,59,64)
InChIKeyCJDHRUMPYCVDDA-UHFFFAOYSA-N
MW1050.43 g/mol
LogP10.13
Rot. Bonds14

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

tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate (PubChem CID 123462518) has the molecular formula C56H71N7O7S3 and a molecular weight of 1050.43 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate
PubChem CID123462518
Molecular FormulaC56H71N7O7S3
Molecular Weight1050.43 g/mol
Exact Mass1049.46
IUPAC Nametert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate
SMILESCC1CN(c2nc(SCCc3cc(CC4(C)Cc5c(C#N)c(SCCc6ccc(NC(=O)OC(C)(C)C)cc6)nc(N6CC(C)OC(C)C6)c5CO4)cc(S(C)=O)c3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
InChIInChI=1S/C56H71N7O7S3/c1-34-28-62(29-35(2)68-34)49-47-32-66-55(8,9)24-43(47)45(26-57)51(60-49)72-19-17-39-20-40(22-42(21-39)73(11)65)23-56(10)25-44-46(27-58)52(61-50(48(44)33-67-56)63-30-36(3)69-37(4)31-63)71-18-16-38-12-14-41(15-13-38)59-53(64)70-54(5,6)7/h12-15,20-22,34-37H,16-19,23-25,28-33H2,1-11H3,(H,59,64)
InChIKeyCJDHRUMPYCVDDA-UHFFFAOYSA-N
XLogP10.13
TPSA172.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.43
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate (CID 123462518) is tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-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-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate is CC1CN(c2nc(SCCc3cc(CC4(C)Cc5c(C#N)c(SCCc6ccc(NC(=O)OC(C)(C)C)cc6)nc(N6CC(C)OC(C)C6)c5CO4)cc(S(C)=O)c3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1.
What is the InChIKey of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?
The InChIKey is CJDHRUMPYCVDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71N7O7S3/c1-34-28-62(29-35(2)68-34)49-47-32-66-55(8,9)24-43(47)45(26-57)51(60-49)72-19-17-39-20-40(22-42(21-39)73(11)65)23-56(10)25-44-46(27-58)52(61-50(48(44)33-67-56)63-30-36(3)69-37(4)31-63)71-18-16-38-12-14-41(15-13-38)59-53(64)70-54(5,6)7/h12-15,20-22,34-37H,16-19,23-25,28-33H2,1-11H3,(H,59,64).
What are the key properties of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate has a molecular weight of 1050.43 g/mol, XLogP of 10.13, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate is sourced from PubChem (CID 123462518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).