benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate

C26H29N3O4 — CID 56589011

IUPACbenzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O4/c1-16(30)23-21(28(2)26(32)33-15-17-8-4-3-5-9-17)14-22-24-19(12-13-29(22)25(23)31)18-10-6-7-11-20(18)27-24/h3-11,16,21-23,27,30H,12-15H2,1-2H3/t16-,21-,22-,23-/m0/s1
InChIKeyWOMKIZMJSKRBOE-KKPKCPPISA-N
MW447.54 g/mol
LogP3.63
Rot. Bonds4

About benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate

benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate (PubChem CID 56589011) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate
PubChem CID56589011
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namebenzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O4/c1-16(30)23-21(28(2)26(32)33-15-17-8-4-3-5-9-17)14-22-24-19(12-13-29(22)25(23)31)18-10-6-7-11-20(18)27-24/h3-11,16,21-23,27,30H,12-15H2,1-2H3/t16-,21-,22-,23-/m0/s1
InChIKeyWOMKIZMJSKRBOE-KKPKCPPISA-N
XLogP3.63
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate (CID 56589011) is benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate is C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate?
The InChIKey is WOMKIZMJSKRBOE-KKPKCPPISA-N. The full InChI is InChI=1S/C26H29N3O4/c1-16(30)23-21(28(2)26(32)33-15-17-8-4-3-5-9-17)14-22-24-19(12-13-29(22)25(23)31)18-10-6-7-11-20(18)27-24/h3-11,16,21-23,27,30H,12-15H2,1-2H3/t16-,21-,22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate?
benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate has a molecular weight of 447.54 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 56589011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).