tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate

C33H33N3O10 — CID 138526321

About tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate

tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate (PubChem CID 138526321) has the molecular formula C33H33N3O10 and a molecular weight of 631.64 g/mol. Its IUPAC name is tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate
• PubChem CID: 138526321
• Molecular Formula: C33H33N3O10
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.22
• IUPAC Name: tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate
• SMILES: CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc(C(CC)OC(=O)Oc3ccc([N+](=O)[O-])cc3)c(CO)c(=O)n1C2
• InChI: InChI=1S/C33H33N3O10/c1-6-21-22-14-20(44-32(40)46-33(3,4)5)12-13-26(22)34-29-24(21)16-35-27(29)15-23(25(17-37)30(35)38)28(7-2)45-31(39)43-19-10-8-18(9-11-19)36(41)42/h8-15,28,37H,6-7,16-17H2,1-5H3
• InChIKey: YMFMUKZWGQGFDL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 169.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate?

The IUPAC name of tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate (CID 138526321) is tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate.

What is the SMILES notation for tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate?

The canonical SMILES for tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc(C(CC)OC(=O)Oc3ccc([N+](=O)[O-])cc3)c(CO)c(=O)n1C2.

What is the InChIKey of tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate?

The InChIKey is YMFMUKZWGQGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O10/c1-6-21-22-14-20(44-32(40)46-33(3,4)5)12-13-26(22)34-29-24(21)16-35-27(29)15-23(25(17-37)30(35)38)28(7-2)45-31(39)43-19-10-8-18(9-11-19)36(41)42/h8-15,28,37H,6-7,16-17H2,1-5H3.

What are the key properties of tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate?

tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate has a molecular weight of 631.64 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate is sourced from PubChem (CID 138526321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).