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

C27H34N4O3S — CID 118987006

IUPACN-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCSc2nc(N3C[C@@H](C)O[C@@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1
InChIInChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+
InChIKeyCURFTJWFXMRQDQ-HDICACEKSA-N
MW494.66 g/mol
LogP4.71
Rot. Bonds6

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

N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide (PubChem CID 118987006) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide
PubChem CID118987006
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCSc2nc(N3C[C@@H](C)O[C@@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1
InChIInChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+
InChIKeyCURFTJWFXMRQDQ-HDICACEKSA-N
XLogP4.71
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide (CID 118987006) is N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCSc2nc(N3C[C@@H](C)O[C@@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1.
What is the InChIKey of N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide?
The InChIKey is CURFTJWFXMRQDQ-HDICACEKSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+.
What are the key properties of N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide?
N-[4-[2-[[5-cyano-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide has a molecular weight of 494.66 g/mol, XLogP of 4.71, 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]acetamide is sourced from PubChem (CID 118987006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).