1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone

C18H23N5O2S — CID 146048582

IUPAC1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)Cc3cccs3)CC[C@@]2(c2n[nH]c(C)n2)C1
InChIInChI=1S/C18H23N5O2S/c1-12-19-17(21-20-12)18-5-6-22(16(25)8-15-4-3-7-26-15)9-14(18)10-23(11-18)13(2)24/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,19,20,21)/t14-,18-/m1/s1
InChIKeyRBPCALCYVVAQGY-RDTXWAMCSA-N
MW373.48 g/mol
LogP1.37
Rot. Bonds3

About 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone

1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 146048582) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
PubChem CID146048582
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)Cc3cccs3)CC[C@@]2(c2n[nH]c(C)n2)C1
InChIInChI=1S/C18H23N5O2S/c1-12-19-17(21-20-12)18-5-6-22(16(25)8-15-4-3-7-26-15)9-14(18)10-23(11-18)13(2)24/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,19,20,21)/t14-,18-/m1/s1
InChIKeyRBPCALCYVVAQGY-RDTXWAMCSA-N
XLogP1.37
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone (CID 146048582) is 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone is CC(=O)N1C[C@H]2CN(C(=O)Cc3cccs3)CC[C@@]2(c2n[nH]c(C)n2)C1.
What is the InChIKey of 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is RBPCALCYVVAQGY-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-12-19-17(21-20-12)18-5-6-22(16(25)8-15-4-3-7-26-15)9-14(18)10-23(11-18)13(2)24/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,19,20,21)/t14-,18-/m1/s1.
What are the key properties of 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 373.48 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-2-acetyl-7a-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 146048582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).