(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C27H28N2O5 — CID 67471619

IUPAC(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCCCCOc1c2n(cc(C(=O)O)c1=O)C[C@@H](C(c1ccccc1)c1ccccc1)N(C)C2=O
InChIInChI=1S/C27H28N2O5/c1-3-4-15-34-25-23-26(31)28(2)21(17-29(23)16-20(24(25)30)27(32)33)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,21-22H,3-4,15,17H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyUJVIMXJJUAVVKL-NRFANRHFSA-N
MW460.53 g/mol
LogP4.01
Rot. Bonds8

About (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 67471619) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID67471619
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCCCCOc1c2n(cc(C(=O)O)c1=O)C[C@@H](C(c1ccccc1)c1ccccc1)N(C)C2=O
InChIInChI=1S/C27H28N2O5/c1-3-4-15-34-25-23-26(31)28(2)21(17-29(23)16-20(24(25)30)27(32)33)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,21-22H,3-4,15,17H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyUJVIMXJJUAVVKL-NRFANRHFSA-N
XLogP4.01
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 67471618
(8S)-8-benzhydryl-13-butoxy-5-chloro-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 130421009
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
(3R)-7-acetyl-3-benzhydryl-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione
CID 58067139
ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
CID 90328291
10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596578
3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91430889
(4S)-4-benzyl-9-butoxy-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 88613018
(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
ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate
CID 90328295
4-butoxyquinoline-3-carboxylic acid
CID 61339357
methyl 9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 70820309

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 67471619) is (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is CCCCOc1c2n(cc(C(=O)O)c1=O)C[C@@H](C(c1ccccc1)c1ccccc1)N(C)C2=O.
What is the InChIKey of (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is UJVIMXJJUAVVKL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-4-15-34-25-23-26(31)28(2)21(17-29(23)16-20(24(25)30)27(32)33)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,21-22H,3-4,15,17H2,1-2H3,(H,32,33)/t21-/m0/s1.
What are the key properties of (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 67471619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).