(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C16H17N5O2S — CID 97403095

IUPAC(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(c1csnn1)N1C[C@@H]2CCN(Cc3ccncc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H17N5O2S/c22-15-13-9-21(16(23)14-10-24-19-18-14)8-12(13)3-6-20(15)7-11-1-4-17-5-2-11/h1-2,4-5,10,12-13H,3,6-9H2/t12-,13-/m0/s1
InChIKeyHMQCKVYFTPQANB-STQMWFEESA-N
MW343.41 g/mol
LogP1.05
Rot. Bonds3

About (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403095) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403095
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C(c1csnn1)N1C[C@@H]2CCN(Cc3ccncc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H17N5O2S/c22-15-13-9-21(16(23)14-10-24-19-18-14)8-12(13)3-6-20(15)7-11-1-4-17-5-2-11/h1-2,4-5,10,12-13H,3,6-9H2/t12-,13-/m0/s1
InChIKeyHMQCKVYFTPQANB-STQMWFEESA-N
XLogP1.05
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131685342
2-(pyrazine-2-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131654297
(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403076
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone
CID 131689115
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403090
(3aS,7aR)-5-(pyridin-3-ylmethyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403088
2-(2-methylbenzoyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679915
2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131648056
(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124795494
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377635
(4-chloropiperidin-1-yl)-(thiadiazol-4-yl)methanone
CID 65216412
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
CID 131685811

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97403095) is (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C(c1csnn1)N1C[C@@H]2CCN(Cc3ccncc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is HMQCKVYFTPQANB-STQMWFEESA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-15-13-9-21(16(23)14-10-24-19-18-14)8-12(13)3-6-20(15)7-11-1-4-17-5-2-11/h1-2,4-5,10,12-13H,3,6-9H2/t12-,13-/m0/s1.
What are the key properties of (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 343.41 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).