1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione

C29H22N4O4 — CID 136961457

IUPAC1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
SMILESCOc1ccc2c(c1)C1(C(=O)N2Cc2ccccc2)C2=C(COC2=O)Nc2n[nH]c(-c3ccccc3)c21
InChIInChI=1S/C29H22N4O4/c1-36-19-12-13-22-20(14-19)29(28(35)33(22)15-17-8-4-2-5-9-17)23-21(16-37-27(23)34)30-26-24(29)25(31-32-26)18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H2,30,31,32)
InChIKeyKQXNOLFOEGSOOT-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.15
Rot. Bonds4

About 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione

1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione (PubChem CID 136961457) has the molecular formula C29H22N4O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione.

Molecular Properties

Compound Name1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
PubChem CID136961457
Molecular FormulaC29H22N4O4
Molecular Weight490.52 g/mol
Exact Mass490.16
IUPAC Name1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
SMILESCOc1ccc2c(c1)C1(C(=O)N2Cc2ccccc2)C2=C(COC2=O)Nc2n[nH]c(-c3ccccc3)c21
InChIInChI=1S/C29H22N4O4/c1-36-19-12-13-22-20(14-19)29(28(35)33(22)15-17-8-4-2-5-9-17)23-21(16-37-27(23)34)30-26-24(29)25(31-32-26)18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H2,30,31,32)
InChIKeyKQXNOLFOEGSOOT-UHFFFAOYSA-N
XLogP4.15
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione with MolForge

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Related Compounds

1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
CID 136961456
5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione
CID 136961453
1'-benzyl-5'-methoxyspiro[cyclopropane-1,3'-indole]-2'-one;1H-indazole
CID 166128782
1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione
CID 137136241
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
CID 134952514
methyl (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 40984487
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
1'-benzyl-5',7-dimethylspiro[3,4-dihydro-2H-cyclopenta[b]quinoline-9,3'-indole]-1,2'-dione
CID 102235008
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
The IUPAC name of 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione (CID 136961457) is 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione.
What is the SMILES notation for 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
The canonical SMILES for 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione is COc1ccc2c(c1)C1(C(=O)N2Cc2ccccc2)C2=C(COC2=O)Nc2n[nH]c(-c3ccccc3)c21.
What is the InChIKey of 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
The InChIKey is KQXNOLFOEGSOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4/c1-36-19-12-13-22-20(14-19)29(28(35)33(22)15-17-8-4-2-5-9-17)23-21(16-37-27(23)34)30-26-24(29)25(31-32-26)18-10-6-3-7-11-18/h2-14H,15-16H2,1H3,(H2,30,31,32).
What are the key properties of 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione?
1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione has a molecular weight of 490.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione is sourced from PubChem (CID 136961457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).