1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one

C20H29BN2O4 — CID 168997116

IUPAC1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one
SMILESCCC1(O)CC(N2C(=O)CCc3cc(B4OC(C)(C)C(C)(C)O4)cnc32)C1
InChIInChI=1S/C20H29BN2O4/c1-6-20(25)10-15(11-20)23-16(24)8-7-13-9-14(12-22-17(13)23)21-26-18(2,3)19(4,5)27-21/h9,12,15,25H,6-8,10-11H2,1-5H3
InChIKeyWQODFCPAAHNYTG-UHFFFAOYSA-N
MW372.27 g/mol
LogP1.96
Rot. Bonds3

About 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one

1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one (PubChem CID 168997116) has the molecular formula C20H29BN2O4 and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one
PubChem CID168997116
Molecular FormulaC20H29BN2O4
Molecular Weight372.27 g/mol
Exact Mass372.22
IUPAC Name1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one
SMILESCCC1(O)CC(N2C(=O)CCc3cc(B4OC(C)(C)C(C)(C)O4)cnc32)C1
InChIInChI=1S/C20H29BN2O4/c1-6-20(25)10-15(11-20)23-16(24)8-7-13-9-14(12-22-17(13)23)21-26-18(2,3)19(4,5)27-21/h9,12,15,25H,6-8,10-11H2,1-5H3
InChIKeyWQODFCPAAHNYTG-UHFFFAOYSA-N
XLogP1.96
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one?
The IUPAC name of 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one (CID 168997116) is 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one?
The canonical SMILES for 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one is CCC1(O)CC(N2C(=O)CCc3cc(B4OC(C)(C)C(C)(C)O4)cnc32)C1.
What is the InChIKey of 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one?
The InChIKey is WQODFCPAAHNYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O4/c1-6-20(25)10-15(11-20)23-16(24)8-7-13-9-14(12-22-17(13)23)21-26-18(2,3)19(4,5)27-21/h9,12,15,25H,6-8,10-11H2,1-5H3.
What are the key properties of 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one?
1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one has a molecular weight of 372.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-hydroxycyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-2-one is sourced from PubChem (CID 168997116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).