2-[(4aR,7aR)-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 97377268

IUPAC2-[(4aR,7aR)-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+/m1/s1
InChIKeyVFLKZEOPZUCQIS-CABCVRRESA-N
MW305.43 g/mol
LogP0.40
Rot. Bonds4

About 2-[(4aR,7aR)-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-[(4aR,7aR)-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 97377268) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(4aR,7aR)-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-[(4aR,7aR)-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 CID97377268
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name2-[(4aR,7aR)-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+/m1/s1
InChIKeyVFLKZEOPZUCQIS-CABCVRRESA-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

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

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Related Compounds

1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380
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2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
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1-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79539306
N,N-dimethyl-2-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide
CID 131641887
2-[[(4aR,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-N,N-dimethylacetamide
CID 98815906
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 60685295
2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 95287104
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95609417
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 56780518
(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256262
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97364499

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-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-[(4aR,7aR)-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 97377268) is 2-[(4aR,7aR)-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-[(4aR,7aR)-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-[(4aR,7aR)-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-[(4aR,7aR)-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-CABCVRRESA-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+/m1/s1.
What are the key properties of 2-[(4aR,7aR)-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-[(4aR,7aR)-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-[(4aR,7aR)-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 97377268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).