benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate

C28H37N3O6 — CID 69034507

About benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate

benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate (PubChem CID 69034507) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate
• PubChem CID: 69034507
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate
• SMILES: COc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(NC(=O)OCc3ccccc3)CN1CC2
• InChI: InChI=1S/C28H37N3O6/c1-28(2,3)37-27(33)29-21-15-23-20-14-25(35-5)24(34-4)13-19(20)11-12-31(23)16-22(21)30-26(32)36-17-18-9-7-6-8-10-18/h6-10,13-14,21-23H,11-12,15-17H2,1-5H3,(H,29,33)(H,30,32)
• InChIKey: LBTMAPGJALYEPJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate?

The IUPAC name of benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate (CID 69034507) is benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate?

The canonical SMILES for benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate is COc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(NC(=O)OCc3ccccc3)CN1CC2.

What is the InChIKey of benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate?

The InChIKey is LBTMAPGJALYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-28(2,3)37-27(33)29-21-15-23-20-14-25(35-5)24(34-4)13-19(20)11-12-31(23)16-22(21)30-26(32)36-17-18-9-7-6-8-10-18/h6-10,13-14,21-23H,11-12,15-17H2,1-5H3,(H,29,33)(H,30,32).

What are the key properties of benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate?

benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate is sourced from PubChem (CID 69034507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).