[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate

C35H45N5O5 — CID 153398836

About [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate

[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate (PubChem CID 153398836) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate.

Molecular Properties

• Compound Name: [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate
• PubChem CID: 153398836
• Molecular Formula: C35H45N5O5
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.34
• IUPAC Name: [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate
• SMILES: CC(C)CN(C)C(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(=O)C(C)C)-c2cccc4c2[C@@H](C3)NCC4)nn1
• InChI: InChI=1S/C35H45N5O5/c1-22(2)20-39(5)30(41)12-7-10-26-21-40(38-37-26)18-8-13-31(42)44-29-15-14-25-19-28-32-24(16-17-36-28)9-6-11-27(32)33(25)34(29)45-35(43)23(3)4/h6,9,11,14-15,21-23,28,36H,7-8,10,12-13,16-20H2,1-5H3/t28-/m1/s1
• InChIKey: CGCNWGNHEYSPPO-MUUNZHRXSA-N
• XLogP: 5.07
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate?

The IUPAC name of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate (CID 153398836) is [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate.

What is the SMILES notation for [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate?

The canonical SMILES for [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate is CC(C)CN(C)C(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(=O)C(C)C)-c2cccc4c2[C@@H](C3)NCC4)nn1.

What is the InChIKey of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate?

The InChIKey is CGCNWGNHEYSPPO-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-22(2)20-39(5)30(41)12-7-10-26-21-40(38-37-26)18-8-13-31(42)44-29-15-14-25-19-28-32-24(16-17-36-28)9-6-11-27(32)33(25)34(29)45-35(43)23(3)4/h6,9,11,14-15,21-23,28,36H,7-8,10,12-13,16-20H2,1-5H3/t28-/m1/s1.

What are the key properties of [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate?

[(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate has a molecular weight of 615.78 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR)-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]triazol-1-yl]butanoate is sourced from PubChem (CID 153398836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).