2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C15H25N5O — CID 102683223

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H25N5O/c1-10-15(11(2)19(3)18-10)17-14(21)9-20-7-12-5-4-6-16-13(12)8-20/h12-13,16H,4-9H2,1-3H3,(H,17,21)/t12-,13+/m0/s1
InChIKeyDTEYYXUBVRTSCU-QWHCGFSZSA-N
MW291.40 g/mol
LogP0.66
Rot. Bonds3

About 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 102683223) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID102683223
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H25N5O/c1-10-15(11(2)19(3)18-10)17-14(21)9-20-7-12-5-4-6-16-13(12)8-20/h12-13,16H,4-9H2,1-3H3,(H,17,21)/t12-,13+/m0/s1
InChIKeyDTEYYXUBVRTSCU-QWHCGFSZSA-N
XLogP0.66
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 102683223) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is DTEYYXUBVRTSCU-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25N5O/c1-10-15(11(2)19(3)18-10)17-14(21)9-20-7-12-5-4-6-16-13(12)8-20/h12-13,16H,4-9H2,1-3H3,(H,17,21)/t12-,13+/m0/s1.
What are the key properties of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 291.40 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 102683223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).