methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate

C27H28N2O5 — CID 67471618

IUPACmethyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OC)c1=O)C[C@@H](C(c1ccccc1)c1ccccc1)NC2=O
InChIInChI=1S/C27H28N2O5/c1-3-4-15-34-25-23-26(31)28-21(17-29(23)16-20(24(25)30)27(32)33-2)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,28,31)/t21-/m0/s1
InChIKeyOVMOGYFSODEUIT-NRFANRHFSA-N
MW460.53 g/mol
LogP3.76
Rot. Bonds8

About methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate

methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate (PubChem CID 67471618) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
PubChem CID67471618
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Namemethyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
SMILESCCCCOc1c2n(cc(C(=O)OC)c1=O)C[C@@H](C(c1ccccc1)c1ccccc1)NC2=O
InChIInChI=1S/C27H28N2O5/c1-3-4-15-34-25-23-26(31)28-21(17-29(23)16-20(24(25)30)27(32)33-2)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,28,31)/t21-/m0/s1
InChIKeyOVMOGYFSODEUIT-NRFANRHFSA-N
XLogP3.76
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-7-acetyl-3-benzhydryl-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione
CID 58067139
methyl 9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 70820309
(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 67471619
ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 90328484
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
methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 126713341
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
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
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate
CID 121425122
(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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate (CID 67471618) is methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate is CCCCOc1c2n(cc(C(=O)OC)c1=O)C[C@@H](C(c1ccccc1)c1ccccc1)NC2=O.
What is the InChIKey of methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
The InChIKey is OVMOGYFSODEUIT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-4-15-34-25-23-26(31)28-21(17-29(23)16-20(24(25)30)27(32)33-2)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,28,31)/t21-/m0/s1.
What are the key properties of methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate?
methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-benzhydryl-9-butoxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 67471618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).