(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide

C25H27ClFN3O5 — CID 161063512

IUPAC(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide
SMILESCC(C)N1C[C@@]2(C[C@@H]2C(=O)N(C)C)n2cc(C(=O)CCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C25H27ClFN3O5/c1-13(2)29-12-25(10-16(25)23(34)28(3)4)30-11-15(21(32)22(33)20(30)24(29)35)18(31)9-8-14-6-5-7-17(26)19(14)27/h5-7,11,13,16,33H,8-10,12H2,1-4H3/t16-,25-/m1/s1
InChIKeyUDSAKRNVFBPUPE-PUAOIOHZSA-N
MW503.96 g/mol
LogP2.83
Rot. Bonds6

About (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide

(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 161063512) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 g/mol. Its IUPAC name is (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide
PubChem CID161063512
Molecular FormulaC25H27ClFN3O5
Molecular Weight503.96 g/mol
Exact Mass503.16
IUPAC Name(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide
SMILESCC(C)N1C[C@@]2(C[C@@H]2C(=O)N(C)C)n2cc(C(=O)CCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C25H27ClFN3O5/c1-13(2)29-12-25(10-16(25)23(34)28(3)4)30-11-15(21(32)22(33)20(30)24(29)35)18(31)9-8-14-6-5-7-17(26)19(14)27/h5-7,11,13,16,33H,8-10,12H2,1-4H3/t16-,25-/m1/s1
InChIKeyUDSAKRNVFBPUPE-PUAOIOHZSA-N
XLogP2.83
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide with MolForge

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Related Compounds

(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'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
7-[3-(3-chloro-2-fluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 148779790
7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-N,N-dimethyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid;7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-N-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(hydroxymethyl)-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158927382
(2'S,4S)-2-ethyl-7-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)spiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 158571289
(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)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312442
(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
(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione
CID 159303511
7-[3-(3-chloro-5-ethoxy-2-fluorophenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-4-methoxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-5-methoxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione;7-[3-(3-chloro-2-fluoro-5-propan-2-yloxyphenyl)propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 159516142
(2'S,4S)-7-[3-[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]-9-hydroxy-2'-(methoxymethyl)-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 146802915
7-[3-(2,4-difluorophenyl)propanoyl]-2-ethyl-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxylic acid
CID 157062820

Frequently Asked Questions

What is the IUPAC name of (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide (CID 161063512) is (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide is CC(C)N1C[C@@]2(C[C@@H]2C(=O)N(C)C)n2cc(C(=O)CCc3cccc(Cl)c3F)c(=O)c(O)c2C1=O.
What is the InChIKey of (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is UDSAKRNVFBPUPE-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H27ClFN3O5/c1-13(2)29-12-25(10-16(25)23(34)28(3)4)30-11-15(21(32)22(33)20(30)24(29)35)18(31)9-8-14-6-5-7-17(26)19(14)27/h5-7,11,13,16,33H,8-10,12H2,1-4H3/t16-,25-/m1/s1.
What are the key properties of (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide?
(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 161063512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).