5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one

C30H38N6O4 — CID 170053238

IUPAC5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCn1nnc2cc(CNCCc3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCCO3)C1CCCCC1
InChIInChI=1S/C30H38N6O4/c1-35(22-6-3-2-4-7-22)14-5-15-36-28-24(33-34-36)18-21(29-30(28)40-17-16-39-29)19-31-13-12-20-8-10-25(37)27-23(20)9-11-26(38)32-27/h8-11,18,22,31,37H,2-7,12-17,19H2,1H3,(H,32,38)
InChIKeyVSJSVSPVFCJYNJ-UHFFFAOYSA-N
MW546.67 g/mol
LogP3.74
Rot. Bonds10

About 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 170053238) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID170053238
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCn1nnc2cc(CNCCc3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCCO3)C1CCCCC1
InChIInChI=1S/C30H38N6O4/c1-35(22-6-3-2-4-7-22)14-5-15-36-28-24(33-34-36)18-21(29-30(28)40-17-16-39-29)19-31-13-12-20-8-10-25(37)27-23(20)9-11-26(38)32-27/h8-11,18,22,31,37H,2-7,12-17,19H2,1H3,(H,32,38)
InChIKeyVSJSVSPVFCJYNJ-UHFFFAOYSA-N
XLogP3.74
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (CID 170053238) is 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is CN(CCCn1nnc2cc(CNCCc3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCCO3)C1CCCCC1.
What is the InChIKey of 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is VSJSVSPVFCJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-35(22-6-3-2-4-7-22)14-5-15-36-28-24(33-34-36)18-21(29-30(28)40-17-16-39-29)19-31-13-12-20-8-10-25(37)27-23(20)9-11-26(38)32-27/h8-11,18,22,31,37H,2-7,12-17,19H2,1H3,(H,32,38).
What are the key properties of 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 546.67 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 170053238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).