(3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C16H24N4O4S — CID 155871253

IUPAC(3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC[C@H]3OC[C@@H](C(=O)NC4CC4)C[C@H]3C2)c1
InChIInChI=1S/C16H24N4O4S/c1-19-8-15(17-10-19)25(22,23)20-5-4-14-11(7-20)6-12(9-24-14)16(21)18-13-2-3-13/h8,10-14H,2-7,9H2,1H3,(H,18,21)/t11-,12-,14+/m0/s1
InChIKeyZAIFTGWNTGBKRT-SGMGOOAPSA-N
MW368.46 g/mol
LogP0.11
Rot. Bonds4

About (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 155871253) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID155871253
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name(3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC[C@H]3OC[C@@H](C(=O)NC4CC4)C[C@H]3C2)c1
InChIInChI=1S/C16H24N4O4S/c1-19-8-15(17-10-19)25(22,23)20-5-4-14-11(7-20)6-12(9-24-14)16(21)18-13-2-3-13/h8,10-14H,2-7,9H2,1H3,(H,18,21)/t11-,12-,14+/m0/s1
InChIKeyZAIFTGWNTGBKRT-SGMGOOAPSA-N
XLogP0.11
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 155871253) is (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is Cn1cnc(S(=O)(=O)N2CC[C@H]3OC[C@@H](C(=O)NC4CC4)C[C@H]3C2)c1.
What is the InChIKey of (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is ZAIFTGWNTGBKRT-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-19-8-15(17-10-19)25(22,23)20-5-4-14-11(7-20)6-12(9-24-14)16(21)18-13-2-3-13/h8,10-14H,2-7,9H2,1H3,(H,18,21)/t11-,12-,14+/m0/s1.
What are the key properties of (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-N-cyclopropyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 155871253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).