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]-2,2-dimethylpropanamide

C30H40N4O3S — CID 118727925

IUPACN-[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]-2,2-dimethylpropanamide
SMILESCC1CN(c2nc(SCCc3ccc(NC(=O)C(C)(C)C)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
InChIInChI=1S/C30H40N4O3S/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)38-13-12-21-8-10-22(11-9-21)32-28(35)29(3,4)5/h8-11,19-20H,12-14,16-18H2,1-7H3,(H,32,35)
InChIKeyDCZMBECPVAEZMF-UHFFFAOYSA-N
MW536.74 g/mol
LogP5.74
Rot. Bonds6

About 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]-2,2-dimethylpropanamide

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]-2,2-dimethylpropanamide (PubChem CID 118727925) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[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]-2,2-dimethylpropanamide
PubChem CID118727925
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC NameN-[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]-2,2-dimethylpropanamide
SMILESCC1CN(c2nc(SCCc3ccc(NC(=O)C(C)(C)C)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
InChIInChI=1S/C30H40N4O3S/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)38-13-12-21-8-10-22(11-9-21)32-28(35)29(3,4)5/h8-11,19-20H,12-14,16-18H2,1-7H3,(H,32,35)
InChIKeyDCZMBECPVAEZMF-UHFFFAOYSA-N
XLogP5.74
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2,2-dimethylpropanamide?
The IUPAC name of 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]-2,2-dimethylpropanamide (CID 118727925) is 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]-2,2-dimethylpropanamide.
What is the SMILES notation for 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]-2,2-dimethylpropanamide?
The canonical SMILES for 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]-2,2-dimethylpropanamide is CC1CN(c2nc(SCCc3ccc(NC(=O)C(C)(C)C)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1.
What is the InChIKey of 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]-2,2-dimethylpropanamide?
The InChIKey is DCZMBECPVAEZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S/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)38-13-12-21-8-10-22(11-9-21)32-28(35)29(3,4)5/h8-11,19-20H,12-14,16-18H2,1-7H3,(H,32,35).
What are the key properties of 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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide has a molecular weight of 536.74 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 118727925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).