methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate

C24H23N3O5 — CID 162526800

IUPACmethyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate
SMILESC=CC(=O)Nc1c(COC)ccc2ccc(-c3cccc(C(=O)NCC(=O)OC)n3)cc12
InChIInChI=1S/C24H23N3O5/c1-4-21(28)27-23-17(14-31-2)11-9-15-8-10-16(12-18(15)23)19-6-5-7-20(26-19)24(30)25-13-22(29)32-3/h4-12H,1,13-14H2,2-3H3,(H,25,30)(H,27,28)
InChIKeySYWFMLNWUJAPJW-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.08
Rot. Bonds8

About methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate

methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate (PubChem CID 162526800) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate
PubChem CID162526800
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namemethyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate
SMILESC=CC(=O)Nc1c(COC)ccc2ccc(-c3cccc(C(=O)NCC(=O)OC)n3)cc12
InChIInChI=1S/C24H23N3O5/c1-4-21(28)27-23-17(14-31-2)11-9-15-8-10-16(12-18(15)23)19-6-5-7-20(26-19)24(30)25-13-22(29)32-3/h4-12H,1,13-14H2,2-3H3,(H,25,30)(H,27,28)
InChIKeySYWFMLNWUJAPJW-UHFFFAOYSA-N
XLogP3.08
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate (CID 162526800) is methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate is C=CC(=O)Nc1c(COC)ccc2ccc(-c3cccc(C(=O)NCC(=O)OC)n3)cc12.
What is the InChIKey of methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate?
The InChIKey is SYWFMLNWUJAPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-4-21(28)27-23-17(14-31-2)11-9-15-8-10-16(12-18(15)23)19-6-5-7-20(26-19)24(30)25-13-22(29)32-3/h4-12H,1,13-14H2,2-3H3,(H,25,30)(H,27,28).
What are the key properties of methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate?
methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate has a molecular weight of 433.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 162526800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).