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

C28H34N4O3S — CID 118987007

IUPACN-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCSc2nc(N3C[C@H](C)O[C@@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1
InChIInChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1
InChIKeyNFJHNJQFJCYWCB-OALUTQOASA-N
MW506.67 g/mol
LogP4.88
Rot. Bonds7

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

N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide (PubChem CID 118987007) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
PubChem CID118987007
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCSc2nc(N3C[C@H](C)O[C@@H](C)C3)c3c(c2C#N)CC(C)(C)OC3)cc1
InChIInChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1
InChIKeyNFJHNJQFJCYWCB-OALUTQOASA-N
XLogP4.88
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide (CID 118987007) is N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide is C=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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide?
The InChIKey is NFJHNJQFJCYWCB-OALUTQOASA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1.
What are the key properties of N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide?
N-[4-[2-[[5-cyano-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide has a molecular weight of 506.67 g/mol, XLogP of 4.88, 7 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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118987007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).