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

C29H36N6O4 — CID 170054228

IUPAC5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCn1nnc2cc(CNCCc3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCO3)C1CCCCC1
InChIInChI=1S/C29H36N6O4/c1-34(21-6-3-2-4-7-21)14-5-15-35-27-23(32-33-35)16-20(28-29(27)39-18-38-28)17-30-13-12-19-8-10-24(36)26-22(19)9-11-25(37)31-26/h8-11,16,21,30,36H,2-7,12-15,17-18H2,1H3,(H,31,37)
InChIKeyMYDUKNVDJRMSAA-UHFFFAOYSA-N
MW532.65 g/mol
LogP3.69
Rot. Bonds10

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

5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 170054228) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID170054228
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCn1nnc2cc(CNCCc3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCO3)C1CCCCC1
InChIInChI=1S/C29H36N6O4/c1-34(21-6-3-2-4-7-21)14-5-15-35-27-23(32-33-35)16-20(28-29(27)39-18-38-28)17-30-13-12-19-8-10-24(36)26-22(19)9-11-25(37)31-26/h8-11,16,21,30,36H,2-7,12-15,17-18H2,1H3,(H,31,37)
InChIKeyMYDUKNVDJRMSAA-UHFFFAOYSA-N
XLogP3.69
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.69
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]-[1,3]dioxolo[4,5-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]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (CID 170054228) is 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-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]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is CN(CCCn1nnc2cc(CNCCc3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCO3)C1CCCCC1.
What is the InChIKey of 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is MYDUKNVDJRMSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-34(21-6-3-2-4-7-21)14-5-15-35-27-23(32-33-35)16-20(28-29(27)39-18-38-28)17-30-13-12-19-8-10-24(36)26-22(19)9-11-25(37)31-26/h8-11,16,21,30,36H,2-7,12-15,17-18H2,1H3,(H,31,37).
What are the key properties of 5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[[1-[3-[cyclohexyl(methyl)amino]propyl]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 532.65 g/mol, XLogP of 3.69, 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]-[1,3]dioxolo[4,5-e]benzotriazol-5-yl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 170054228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).