[(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol

C23H33N3O3 — CID 6636858

IUPAC[(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol
SMILESC=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1
InChIInChI=1S/C23H33N3O3/c1-5-7-19-9-10-22(23(15-27)28-19)29-25-17(3)11-13-26-12-6-8-20-21(26)14-16(2)18(4)24-20/h5,9-10,14,19,22-23,27H,1,6-8,11-13,15H2,2-4H3/t19-,22+,23-/m1/s1
InChIKeyZNDLMMWGIFFBCM-WTIAFYNJSA-N
MW399.54 g/mol
LogP3.49
Rot. Bonds8

About [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol

[(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol (PubChem CID 6636858) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol
PubChem CID6636858
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name[(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol
SMILESC=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1
InChIInChI=1S/C23H33N3O3/c1-5-7-19-9-10-22(23(15-27)28-19)29-25-17(3)11-13-26-12-6-8-20-21(26)14-16(2)18(4)24-20/h5,9-10,14,19,22-23,27H,1,6-8,11-13,15H2,2-4H3/t19-,22+,23-/m1/s1
InChIKeyZNDLMMWGIFFBCM-WTIAFYNJSA-N
XLogP3.49
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
The IUPAC name of [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol (CID 6636858) is [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol.
What is the SMILES notation for [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
The canonical SMILES for [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol is C=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1.
What is the InChIKey of [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
The InChIKey is ZNDLMMWGIFFBCM-WTIAFYNJSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-7-19-9-10-22(23(15-27)28-19)29-25-17(3)11-13-26-12-6-8-20-21(26)14-16(2)18(4)24-20/h5,9-10,14,19,22-23,27H,1,6-8,11-13,15H2,2-4H3/t19-,22+,23-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
[(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol has a molecular weight of 399.54 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-[4-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)butan-2-ylideneamino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol is sourced from PubChem (CID 6636858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).