butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane

C30H44N2O7 — CID 145096120

IUPACbutyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane
SMILESCC.CC.CCCCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCOC)CC21CCOC1
InChIInChI=1S/C26H32N2O7.2C2H6/c1-3-4-12-34-25(31)20-15-28-21(23(22(20)29)35-16-19-8-6-5-7-9-19)24(30)27(11-14-32-2)17-26(28)10-13-33-18-26;2*1-2/h5-9,15H,3-4,10-14,16-18H2,1-2H3;2*1-2H3
InChIKeyGKCIDMDUCPKEKP-UHFFFAOYSA-N
MW544.69 g/mol
LogP4.65
Rot. Bonds10

About butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane

butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane (PubChem CID 145096120) has the molecular formula C30H44N2O7 and a molecular weight of 544.69 g/mol. Its IUPAC name is butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane.

Molecular Properties

Compound Namebutyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane
PubChem CID145096120
Molecular FormulaC30H44N2O7
Molecular Weight544.69 g/mol
Exact Mass544.31
IUPAC Namebutyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane
SMILESCC.CC.CCCCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCOC)CC21CCOC1
InChIInChI=1S/C26H32N2O7.2C2H6/c1-3-4-12-34-25(31)20-15-28-21(23(22(20)29)35-16-19-8-6-5-7-9-19)24(30)27(11-14-32-2)17-26(28)10-13-33-18-26;2*1-2/h5-9,15H,3-4,10-14,16-18H2,1-2H3;2*1-2H3
InChIKeyGKCIDMDUCPKEKP-UHFFFAOYSA-N
XLogP4.65
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-(3-methoxypropyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxamide;ethane
CID 145096133
9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402087
N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123538093
N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 122660356
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839
9-butoxy-6-(methoxymethyl)-2-methylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-1,8-dione
CID 118183525
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402008
(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
CID 160556320
CID 160556320
(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 88612455
9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90323037
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane?
The IUPAC name of butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane (CID 145096120) is butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane.
What is the SMILES notation for butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane?
The canonical SMILES for butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane is CC.CC.CCCCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCOC)CC21CCOC1.
What is the InChIKey of butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane?
The InChIKey is GKCIDMDUCPKEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7.2C2H6/c1-3-4-12-34-25(31)20-15-28-21(23(22(20)29)35-16-19-8-6-5-7-9-19)24(30)27(11-14-32-2)17-26(28)10-13-33-18-26;2*1-2/h5-9,15H,3-4,10-14,16-18H2,1-2H3;2*1-2H3.
What are the key properties of butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane?
butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane has a molecular weight of 544.69 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxylate;ethane is sourced from PubChem (CID 145096120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).