methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate

C19H21ClN2O4 — CID 162439974

IUPACmethyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
SMILESCOC(=O)C(c1ccc2cnc(Cl)cc2n1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H21ClN2O4/c1-24-18(23)17(12-4-6-19(7-5-12)25-8-9-26-19)14-3-2-13-11-21-16(20)10-15(13)22-14/h2-3,10-12,17H,4-9H2,1H3
InChIKeyQBMWAPXDNZXPNW-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.47
Rot. Bonds3

About methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate

methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate (PubChem CID 162439974) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
PubChem CID162439974
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Namemethyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
SMILESCOC(=O)C(c1ccc2cnc(Cl)cc2n1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H21ClN2O4/c1-24-18(23)17(12-4-6-19(7-5-12)25-8-9-26-19)14-3-2-13-11-21-16(20)10-15(13)22-14/h2-3,10-12,17H,4-9H2,1H3
InChIKeyQBMWAPXDNZXPNW-UHFFFAOYSA-N
XLogP3.47
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
The IUPAC name of methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate (CID 162439974) is methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate.
What is the SMILES notation for methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
The canonical SMILES for methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate is COC(=O)C(c1ccc2cnc(Cl)cc2n1)C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
The InChIKey is QBMWAPXDNZXPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-24-18(23)17(12-4-6-19(7-5-12)25-8-9-26-19)14-3-2-13-11-21-16(20)10-15(13)22-14/h2-3,10-12,17H,4-9H2,1H3.
What are the key properties of methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate?
methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate has a molecular weight of 376.84 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate is sourced from PubChem (CID 162439974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).