[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone

C17H26N4O3 — CID 124814292

IUPAC[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
SMILESCn1cc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCCO4)CC[C@@H]32)cn1
InChIInChI=1S/C17H26N4O3/c1-19-11-13(10-18-19)12-20-8-6-15-14(20)4-5-16(24-15)17(22)21-7-2-3-9-23-21/h10-11,14-16H,2-9,12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyBXPQEBYIIGUHGC-HRCADAONSA-N
MW334.42 g/mol
LogP1.10
Rot. Bonds3

About [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone

[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone (PubChem CID 124814292) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
PubChem CID124814292
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
SMILESCn1cc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCCO4)CC[C@@H]32)cn1
InChIInChI=1S/C17H26N4O3/c1-19-11-13(10-18-19)12-20-8-6-15-14(20)4-5-16(24-15)17(22)21-7-2-3-9-23-21/h10-11,14-16H,2-9,12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyBXPQEBYIIGUHGC-HRCADAONSA-N
XLogP1.10
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

[(3aR,5S,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380104
[(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 124821562
[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380273
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380274
[(3aR,5R,7aR)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97415838
[(3aS,5S,7aS)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124796458
(3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97387748
[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 124787082
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460588
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831579
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171694101
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-cyclopent-3-en-1-ylmethanone
CID 97459188

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone (CID 124814292) is [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone is Cn1cc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCCO4)CC[C@@H]32)cn1.
What is the InChIKey of [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The InChIKey is BXPQEBYIIGUHGC-HRCADAONSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-19-11-13(10-18-19)12-20-8-6-15-14(20)4-5-16(24-15)17(22)21-7-2-3-9-23-21/h10-11,14-16H,2-9,12H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 124814292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).