benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate

C24H24N2O6 — CID 134945111

IUPACbenzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate
SMILESCON1C(=O)C2(C[C@H](NC(=O)OCc3ccccc3)C3COC2C(=O)C3)c2ccccc21
InChIInChI=1S/C24H24N2O6/c1-30-26-19-10-6-5-9-17(19)24(22(26)28)12-18(16-11-20(27)21(24)31-14-16)25-23(29)32-13-15-7-3-2-4-8-15/h2-10,16,18,21H,11-14H2,1H3,(H,25,29)/t16?,18-,21?,24?/m0/s1
InChIKeyAAKDLGQNAYKSGE-RFUCPMGGSA-N
MW436.46 g/mol
LogP2.51
Rot. Bonds4

About benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate

benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate (PubChem CID 134945111) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate
PubChem CID134945111
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Namebenzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate
SMILESCON1C(=O)C2(C[C@H](NC(=O)OCc3ccccc3)C3COC2C(=O)C3)c2ccccc21
InChIInChI=1S/C24H24N2O6/c1-30-26-19-10-6-5-9-17(19)24(22(26)28)12-18(16-11-20(27)21(24)31-14-16)25-23(29)32-13-15-7-3-2-4-8-15/h2-10,16,18,21H,11-14H2,1H3,(H,25,29)/t16?,18-,21?,24?/m0/s1
InChIKeyAAKDLGQNAYKSGE-RFUCPMGGSA-N
XLogP2.51
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate (CID 134945111) is benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate is CON1C(=O)C2(C[C@H](NC(=O)OCc3ccccc3)C3COC2C(=O)C3)c2ccccc21.
What is the InChIKey of benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate?
The InChIKey is AAKDLGQNAYKSGE-RFUCPMGGSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-30-26-19-10-6-5-9-17(19)24(22(26)28)12-18(16-11-20(27)21(24)31-14-16)25-23(29)32-13-15-7-3-2-4-8-15/h2-10,16,18,21H,11-14H2,1H3,(H,25,29)/t16?,18-,21?,24?/m0/s1.
What are the key properties of benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate?
benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate has a molecular weight of 436.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-yl]carbamate is sourced from PubChem (CID 134945111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).