(1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione

C25H24N2O3 — CID 10597123

IUPAC(1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione
SMILESC=C1[C@@H]2C=C[C@]3(C[C@H]1N(Cc1ccccc1)C2=O)C(=O)N(COC)c1ccccc13
InChIInChI=1S/C25H24N2O3/c1-17-19-12-13-25(20-10-6-7-11-21(20)27(16-30-2)24(25)29)14-22(17)26(23(19)28)15-18-8-4-3-5-9-18/h3-13,19,22H,1,14-16H2,2H3/t19-,22+,25+/m0/s1
InChIKeyRLKFWDQMOYQKHF-UWUFEASWSA-N
MW400.48 g/mol
LogP3.42
Rot. Bonds4

About (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione

(1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione (PubChem CID 10597123) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione.

Molecular Properties

Compound Name(1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione
PubChem CID10597123
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione
SMILESC=C1[C@@H]2C=C[C@]3(C[C@H]1N(Cc1ccccc1)C2=O)C(=O)N(COC)c1ccccc13
InChIInChI=1S/C25H24N2O3/c1-17-19-12-13-25(20-10-6-7-11-21(20)27(16-30-2)24(25)29)14-22(17)26(23(19)28)15-18-8-4-3-5-9-18/h3-13,19,22H,1,14-16H2,2H3/t19-,22+,25+/m0/s1
InChIKeyRLKFWDQMOYQKHF-UWUFEASWSA-N
XLogP3.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione with MolForge

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Related Compounds

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(3R,4'R)-1-benzyl-4'-methylspiro[indole-3,5'-oxolane]-2,2'-dione
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butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
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1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
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[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate
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(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
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(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
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1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
(1R,2S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)-1'-(methoxymethyl)-9-methylspiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,3'-indole]-2',10-dione
CID 11731674

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione?
The IUPAC name of (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione (CID 10597123) is (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione.
What is the SMILES notation for (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione?
The canonical SMILES for (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione is C=C1[C@@H]2C=C[C@]3(C[C@H]1N(Cc1ccccc1)C2=O)C(=O)N(COC)c1ccccc13.
What is the InChIKey of (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione?
The InChIKey is RLKFWDQMOYQKHF-UWUFEASWSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17-19-12-13-25(20-10-6-7-11-21(20)27(16-30-2)24(25)29)14-22(17)26(23(19)28)15-18-8-4-3-5-9-18/h3-13,19,22H,1,14-16H2,2H3/t19-,22+,25+/m0/s1.
What are the key properties of (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione?
(1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione has a molecular weight of 400.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione is sourced from PubChem (CID 10597123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).