1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

C31H29N3O3 — CID 162372295

IUPAC1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)C2(CCCC2)N1Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c35-26-18-21-33-28(29(26)36)30(37)32(22-23-12-4-1-5-13-23)31(19-10-11-20-31)34(33)27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-18,21,27,36H,10-11,19-20,22H2
InChIKeyFJWXRVOVWVNOGC-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.21
Rot. Bonds5

About 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (PubChem CID 162372295) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.

Molecular Properties

Compound Name1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
PubChem CID162372295
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)C2(CCCC2)N1Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c35-26-18-21-33-28(29(26)36)30(37)32(22-23-12-4-1-5-13-23)31(19-10-11-20-31)34(33)27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-18,21,27,36H,10-11,19-20,22H2
InChIKeyFJWXRVOVWVNOGC-UHFFFAOYSA-N
XLogP5.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione with MolForge

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Related Compounds

N-[2-(1-benzhydryl-5-hydroxy-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]methanesulfonamide
CID 70370125
1-(1,3-diphenylpropyl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471695
3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 77298155
4-benzhydryl-11-hydroxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 58067155
5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol
CID 162689022
11-hydroxy-3,4,4,8-tetramethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666510
1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride
CID 175073152
3-(2-aminoethyl)-1-benzhydryl-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;tert-butyl N-[2-(1-benzhydryl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]carbamate
CID 161252007
1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167283056
1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 147573781
3-benzyl-1-(3-fluoro-2-methyl-9a,10-dihydro-9H-indeno[1,2-a]inden-4b-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 163595003
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368484

Frequently Asked Questions

What is the IUPAC name of 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The IUPAC name of 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (CID 162372295) is 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.
What is the SMILES notation for 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The canonical SMILES for 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)C2(CCCC2)N1Cc1ccccc1.
What is the InChIKey of 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The InChIKey is FJWXRVOVWVNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c35-26-18-21-33-28(29(26)36)30(37)32(22-23-12-4-1-5-13-23)31(19-10-11-20-31)34(33)27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-18,21,27,36H,10-11,19-20,22H2.
What are the key properties of 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione has a molecular weight of 491.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzhydryl-3'-benzyl-5'-hydroxyspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is sourced from PubChem (CID 162372295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).