2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol

C24H28N4O — CID 129244872

IUPAC2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol
SMILESCc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1
InChIInChI=1S/C24H28N4O/c1-17-21(19-6-3-2-4-7-19)8-5-9-22(17)28-24-23-20(10-11-26-24)14-18(16-27-23)15-25-12-13-29/h5-6,8-11,14,16,25,29H,2-4,7,12-13,15H2,1H3,(H,26,28)
InChIKeyLJLVJVZWMANIBX-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.72
Rot. Bonds7

About 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol

2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol (PubChem CID 129244872) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol
PubChem CID129244872
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol
SMILESCc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1
InChIInChI=1S/C24H28N4O/c1-17-21(19-6-3-2-4-7-19)8-5-9-22(17)28-24-23-20(10-11-26-24)14-18(16-27-23)15-25-12-13-29/h5-6,8-11,14,16,25,29H,2-4,7,12-13,15H2,1H3,(H,26,28)
InChIKeyLJLVJVZWMANIBX-UHFFFAOYSA-N
XLogP4.72
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol?
The IUPAC name of 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol (CID 129244872) is 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol?
The canonical SMILES for 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol is Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1.
What is the InChIKey of 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol?
The InChIKey is LJLVJVZWMANIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17-21(19-6-3-2-4-7-19)8-5-9-22(17)28-24-23-20(10-11-26-24)14-18(16-27-23)15-25-12-13-29/h5-6,8-11,14,16,25,29H,2-4,7,12-13,15H2,1H3,(H,26,28).
What are the key properties of 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol?
2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol has a molecular weight of 388.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3-(cyclohexen-1-yl)-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]ethanol is sourced from PubChem (CID 129244872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).