2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide

C16H27N5O — CID 124810410

IUPAC2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CCCN(Cc3cnn(C)c3)[C@@H]2C1
InChIInChI=1S/C16H27N5O/c1-18(2)16(22)12-20-10-14-5-4-6-21(15(14)11-20)9-13-7-17-19(3)8-13/h7-8,14-15H,4-6,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyVFLKZEOPZUCQIS-LSDHHAIUSA-N
MW305.43 g/mol
LogP0.40
Rot. Bonds4

About 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide

2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide (PubChem CID 124810410) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
PubChem CID124810410
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CCCN(Cc3cnn(C)c3)[C@@H]2C1
InChIInChI=1S/C16H27N5O/c1-18(2)16(22)12-20-10-14-5-4-6-21(15(14)11-20)9-13-7-17-19(3)8-13/h7-8,14-15H,4-6,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyVFLKZEOPZUCQIS-LSDHHAIUSA-N
XLogP0.40
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide (CID 124810410) is 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@@H]2CCCN(Cc3cnn(C)c3)[C@@H]2C1.
What is the InChIKey of 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
The InChIKey is VFLKZEOPZUCQIS-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H27N5O/c1-18(2)16(22)12-20-10-14-5-4-6-21(15(14)11-20)9-13-7-17-19(3)8-13/h7-8,14-15H,4-6,9-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide has a molecular weight of 305.43 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 124810410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).