(2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide

C29H29ClFN3O5 — CID 126581419

IUPAC(2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
SMILESCCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3cccc(Cl)c3F)cn2C[C@@]12C[C@@H]2COC
InChIInChI=1S/C29H29ClFN3O5/c1-3-34-28(37)24-26(39-15-18-8-5-4-6-9-18)25(35)21(14-33(24)17-29(34)12-20(29)16-38-2)27(36)32-13-19-10-7-11-22(30)23(19)31/h4-11,14,20H,3,12-13,15-17H2,1-2H3,(H,32,36)/t20-,29-/m1/s1
InChIKeyMFZYILCAVJZQDJ-ACSYHNTCSA-N
MW554.02 g/mol
LogP4.03
Rot. Bonds9

About (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide

(2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide (PubChem CID 126581419) has the molecular formula C29H29ClFN3O5 and a molecular weight of 554.02 g/mol. Its IUPAC name is (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound Name(2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
PubChem CID126581419
Molecular FormulaC29H29ClFN3O5
Molecular Weight554.02 g/mol
Exact Mass553.18
IUPAC Name(2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
SMILESCCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3cccc(Cl)c3F)cn2C[C@@]12C[C@@H]2COC
InChIInChI=1S/C29H29ClFN3O5/c1-3-34-28(37)24-26(39-15-18-8-5-4-6-9-18)25(35)21(14-33(24)17-29(34)12-20(29)16-38-2)27(36)32-13-19-10-7-11-22(30)23(19)31/h4-11,14,20H,3,12-13,15-17H2,1-2H3,(H,32,36)/t20-,29-/m1/s1
InChIKeyMFZYILCAVJZQDJ-ACSYHNTCSA-N
XLogP4.03
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide with MolForge

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Related Compounds

(2'S,3S)-9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 90323079
(2'R,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 90323175
(2'R,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90311819
(2'R,4R)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2'-(hydroxymethyl)-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 159302738
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
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
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312442
(2'S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312448
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312246
(2'S,4S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-hydroxy-2'-(methoxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 126581378
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312441
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

Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide (CID 126581419) is (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide is CCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3cccc(Cl)c3F)cn2C[C@@]12C[C@@H]2COC.
What is the InChIKey of (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is MFZYILCAVJZQDJ-ACSYHNTCSA-N. The full InChI is InChI=1S/C29H29ClFN3O5/c1-3-34-28(37)24-26(39-15-18-8-5-4-6-9-18)25(35)21(14-33(24)17-29(34)12-20(29)16-38-2)27(36)32-13-19-10-7-11-22(30)23(19)31/h4-11,14,20H,3,12-13,15-17H2,1-2H3,(H,32,36)/t20-,29-/m1/s1.
What are the key properties of (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide?
(2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 554.02 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(methoxymethyl)-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 126581419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).