6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one

C22H21N3O2 — CID 134588371

IUPAC6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one
SMILESCCn1cc(C#CCO)c(=O)c2cc(NC3Cc4ccccc4C3)cnc21
InChIInChI=1S/C22H21N3O2/c1-2-25-14-17(8-5-9-26)21(27)20-12-19(13-23-22(20)25)24-18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12-14,18,24,26H,2,9-11H2,1H3
InChIKeyKFFOYABQXWNHMP-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.34
Rot. Bonds3

About 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one

6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one (PubChem CID 134588371) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one
PubChem CID134588371
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one
SMILESCCn1cc(C#CCO)c(=O)c2cc(NC3Cc4ccccc4C3)cnc21
InChIInChI=1S/C22H21N3O2/c1-2-25-14-17(8-5-9-26)21(27)20-12-19(13-23-22(20)25)24-18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12-14,18,24,26H,2,9-11H2,1H3
InChIKeyKFFOYABQXWNHMP-UHFFFAOYSA-N
XLogP2.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one?
The IUPAC name of 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one (CID 134588371) is 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one is CCn1cc(C#CCO)c(=O)c2cc(NC3Cc4ccccc4C3)cnc21.
What is the InChIKey of 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one?
The InChIKey is KFFOYABQXWNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-25-14-17(8-5-9-26)21(27)20-12-19(13-23-22(20)25)24-18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12-14,18,24,26H,2,9-11H2,1H3.
What are the key properties of 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one?
6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one has a molecular weight of 359.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-3-(3-hydroxyprop-1-ynyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 134588371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).