tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate

C23H31N3O3 — CID 25212916

IUPACtert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
SMILESCC[C@@H]1CC[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)C[C@@H](/C=N/O)N2C1
InChIInChI=1S/C23H31N3O3/c1-5-15-10-11-20-21-18(12-16(13-24-28)25(20)14-15)17-8-6-7-9-19(17)26(21)22(27)29-23(2,3)4/h6-9,13,15-16,20,28H,5,10-12,14H2,1-4H3/b24-13+/t15-,16+,20+/m1/s1
InChIKeyVKZRFFLLYJHVOY-ARABAAQBSA-N
MW397.52 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate

tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate (PubChem CID 25212916) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
PubChem CID25212916
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
SMILESCC[C@@H]1CC[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)C[C@@H](/C=N/O)N2C1
InChIInChI=1S/C23H31N3O3/c1-5-15-10-11-20-21-18(12-16(13-24-28)25(20)14-15)17-8-6-7-9-19(17)26(21)22(27)29-23(2,3)4/h6-9,13,15-16,20,28H,5,10-12,14H2,1-4H3/b24-13+/t15-,16+,20+/m1/s1
InChIKeyVKZRFFLLYJHVOY-ARABAAQBSA-N
XLogP4.97
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
The IUPAC name of tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate (CID 25212916) is tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate.
What is the SMILES notation for tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
The canonical SMILES for tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate is CC[C@@H]1CC[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)C[C@@H](/C=N/O)N2C1.
What is the InChIKey of tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
The InChIKey is VKZRFFLLYJHVOY-ARABAAQBSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-15-10-11-20-21-18(12-16(13-24-28)25(20)14-15)17-8-6-7-9-19(17)26(21)22(27)29-23(2,3)4/h6-9,13,15-16,20,28H,5,10-12,14H2,1-4H3/b24-13+/t15-,16+,20+/m1/s1.
What are the key properties of tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6S,12bS)-3-ethyl-6-[(E)-hydroxyiminomethyl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate is sourced from PubChem (CID 25212916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).