[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C19H29N3O3 — CID 97363735

IUPAC[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESC=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cc(C)nn1CC)C2
InChIInChI=1S/C19H29N3O3/c1-4-10-24-14-19-8-6-11-25-17(19)7-9-21(13-19)18(23)16-12-15(3)20-22(16)5-2/h4,12,17H,1,5-11,13-14H2,2-3H3/t17-,19-/m0/s1
InChIKeyIUGYMXLQVXCBSK-HKUYNNGSSA-N
MW347.46 g/mol
LogP2.43
Rot. Bonds6

About [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 97363735) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID97363735
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESC=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cc(C)nn1CC)C2
InChIInChI=1S/C19H29N3O3/c1-4-10-24-14-19-8-6-11-25-17(19)7-9-21(13-19)18(23)16-12-15(3)20-22(16)5-2/h4,12,17H,1,5-11,13-14H2,2-3H3/t17-,19-/m0/s1
InChIKeyIUGYMXLQVXCBSK-HKUYNNGSSA-N
XLogP2.43
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131658756
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131658890
[4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131649825
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379658
[(4aS,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97363632
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379642
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379640
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379636
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363705
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97363728
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 97363719

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 97363735) is [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cc(C)nn1CC)C2.
What is the InChIKey of [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is IUGYMXLQVXCBSK-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-10-24-14-19-8-6-11-25-17(19)7-9-21(13-19)18(23)16-12-15(3)20-22(16)5-2/h4,12,17H,1,5-11,13-14H2,2-3H3/t17-,19-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 347.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97363735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).