ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C30H37N3O6 — CID 142401016

About ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 142401016) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• PubChem CID: 142401016
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cn(C(=O)OC(C)(C)C)nc3C)cc1CC2C(C)(C)C
• InChI: InChI=1S/C30H37N3O6/c1-10-38-27(35)22-15-32-23(14-24(22)34)19-13-25(37-9)20(11-18(19)12-26(32)29(3,4)5)21-16-33(31-17(21)2)28(36)39-30(6,7)8/h11,13-16,26H,10,12H2,1-9H3
• InChIKey: VMXAEEUEVGVNKJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 101.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 142401016) is ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cn(C(=O)OC(C)(C)C)nc3C)cc1CC2C(C)(C)C.

What is the InChIKey of ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The InChIKey is VMXAEEUEVGVNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-10-38-27(35)22-15-32-23(14-24(22)34)19-13-25(37-9)20(11-18(19)12-26(32)29(3,4)5)21-16-33(31-17(21)2)28(36)39-30(6,7)8/h11,13-16,26H,10,12H2,1-9H3.

What are the key properties of ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-10-methoxy-9-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 142401016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).