1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione

C25H22N4O2 — CID 137136241

IUPAC1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione
SMILESCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H22N4O2/c1-15-21-23(28-27-15)26-18-11-7-13-20(30)22(18)25(21)17-10-5-6-12-19(17)29(24(25)31)14-16-8-3-2-4-9-16/h2-6,8-10,12H,7,11,13-14H2,1H3,(H2,26,27,28)
InChIKeyJFBOVPHRQRUIOF-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.98
Rot. Bonds2

About 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione

1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione (PubChem CID 137136241) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione.

Molecular Properties

Compound Name1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione
PubChem CID137136241
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione
SMILESCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H22N4O2/c1-15-21-23(28-27-15)26-18-11-7-13-20(30)22(18)25(21)17-10-5-6-12-19(17)29(24(25)31)14-16-8-3-2-4-9-16/h2-6,8-10,12H,7,11,13-14H2,1H3,(H2,26,27,28)
InChIKeyJFBOVPHRQRUIOF-UHFFFAOYSA-N
XLogP3.98
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-benzylspiro[5,6,7,8-tetrahydroindeno[1,2-b]quinoline-10,3'-indole]-2',9,11-trione
CID 102109683
1'-benzyl-5',7-dimethylspiro[3,4-dihydro-2H-cyclopenta[b]quinoline-9,3'-indole]-1,2'-dione
CID 102235008
methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 3880145
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
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
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
CID 2802496
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
(5S)-7-amino-1'-benzyl-2-methylsulfanyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 135897120
CID 102218446
CID 102218446
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione?
The IUPAC name of 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione (CID 137136241) is 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione.
What is the SMILES notation for 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione?
The canonical SMILES for 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione is Cc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C1=C(CCCC1=O)N2.
What is the InChIKey of 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione?
The InChIKey is JFBOVPHRQRUIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-15-21-23(28-27-15)26-18-11-7-13-20(30)22(18)25(21)17-10-5-6-12-19(17)29(24(25)31)14-16-8-3-2-4-9-16/h2-6,8-10,12H,7,11,13-14H2,1H3,(H2,26,27,28).
What are the key properties of 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione?
1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione has a molecular weight of 410.48 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-methylspiro[6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-4,3'-indole]-2',5-dione is sourced from PubChem (CID 137136241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).