(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

C17H28N4O — CID 97364499

IUPAC(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
SMILESCn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)cn1
InChIInChI=1S/C17H28N4O/c1-19-10-14(9-18-19)11-20-12-15-5-4-8-22-17(15)16(13-20)21-6-2-3-7-21/h9-10,15-17H,2-8,11-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeyGOQBNAWGVGYSTR-BBWFWOEESA-N
MW304.44 g/mol
LogP1.50
Rot. Bonds3

About (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

(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 (PubChem CID 97364499) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97364499
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(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
SMILESCn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)cn1
InChIInChI=1S/C17H28N4O/c1-19-10-14(9-18-19)11-20-12-15-5-4-8-22-17(15)16(13-20)21-6-2-3-7-21/h9-10,15-17H,2-8,11-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeyGOQBNAWGVGYSTR-BBWFWOEESA-N
XLogP1.50
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 98810910
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842168
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CID 155828354
3-methyl-5-[(2S,3R)-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxan-3-yl]-1,2,4-oxadiazole
CID 167934478
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CID 171696642
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
N-[(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
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CID 97377268
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)cn1.
What is the InChIKey of (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?
The InChIKey is GOQBNAWGVGYSTR-BBWFWOEESA-N. The full InChI is InChI=1S/C17H28N4O/c1-19-10-14(9-18-19)11-20-12-15-5-4-8-22-17(15)16(13-20)21-6-2-3-7-21/h9-10,15-17H,2-8,11-13H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.44 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97364499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).