(4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

C16H23N3O3S — CID 124805501

IUPAC(4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(Cc3cccnc3)C[C@@H]12
InChIInChI=1S/C16H23N3O3S/c1-18(2)16(20)13-5-7-23(21,22)15-11-19(10-14(13)15)9-12-4-3-6-17-8-12/h3-4,6,8,13-15H,5,7,9-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyLDHONEXNYFAIKF-ILXRZTDVSA-N
MW337.44 g/mol
LogP0.40
Rot. Bonds3

About (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

(4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 124805501) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID124805501
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name(4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(Cc3cccnc3)C[C@@H]12
InChIInChI=1S/C16H23N3O3S/c1-18(2)16(20)13-5-7-23(21,22)15-11-19(10-14(13)15)9-12-4-3-6-17-8-12/h3-4,6,8,13-15H,5,7,9-11H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyLDHONEXNYFAIKF-ILXRZTDVSA-N
XLogP0.40
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide with MolForge

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Related Compounds

N,N-dimethyl-3-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131652663
(2R)-N,N-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 97325846
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117
(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694443
(4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 124821681
[(4S,4aS,7aS)-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022736
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
N-butyl-N-methyl-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3151173
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326
N,N-dimethyl-2-[2-(pyridin-3-ylmethyl)-2,6-diazaspiro[4.5]decan-6-yl]acetamide
CID 134070809

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 124805501) is (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is CN(C)C(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(Cc3cccnc3)C[C@@H]12.
What is the InChIKey of (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The InChIKey is LDHONEXNYFAIKF-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-18(2)16(20)13-5-7-23(21,22)15-11-19(10-14(13)15)9-12-4-3-6-17-8-12/h3-4,6,8,13-15H,5,7,9-11H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-N,N-dimethyl-1,1-dioxo-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 124805501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).