(4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid

C25H25N3O6 — CID 56962868

IUPAC(4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
SMILESCCOCCN1N[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C25H25N3O6/c1-2-34-14-13-28-24(31)20-22(30)21(29)18(25(32)33)15-27(20)23(26-28)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,19,23,26,30H,2,13-14H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyYMZBYHXISWPXRX-QHCPKHFHSA-N
MW463.49 g/mol
LogP2.58
Rot. Bonds8

About (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid

(4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid (PubChem CID 56962868) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
PubChem CID56962868
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
SMILESCCOCCN1N[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C25H25N3O6/c1-2-34-14-13-28-24(31)20-22(30)21(29)18(25(32)33)15-27(20)23(26-28)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,19,23,26,30H,2,13-14H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyYMZBYHXISWPXRX-QHCPKHFHSA-N
XLogP2.58
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 70368565
4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 77298121
(2S,3R)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;bis((2S,3S)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione);(2S,3S)-2-benzhydryl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid;(2S,3S)-2-benzhydryl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 160989222
(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 67471619
9-hydroxy-2,3-dimethyl-4-(morpholin-4-ylmethyl)-1,8-dioxo-4H-pyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91308702
(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 158692685
3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91430889
1-(2-ethoxyethyl)-2-oxoquinoline-4-carboxylic acid
CID 62041809
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388
1-[1-(2-ethoxyethyl)pyrrol-2-yl]ethanol
CID 79107368
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603
1-butyl-5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 90793046

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid (CID 56962868) is (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid is CCOCCN1N[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
The InChIKey is YMZBYHXISWPXRX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-2-34-14-13-28-24(31)20-22(30)21(29)18(25(32)33)15-27(20)23(26-28)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,19,23,26,30H,2,13-14H2,1H3,(H,32,33)/t23-/m0/s1.
What are the key properties of (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
(4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzhydryl-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 56962868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).