(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

C30H30ClFN2O5 — CID 159302738

IUPAC(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
SMILESCC(C)N1C[C@]2(C[C@H]2CO)n2cc(C(=O)CCc3cccc(Cl)c3F)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C30H30ClFN2O5/c1-18(2)33-17-30(13-21(30)15-35)34-14-22(24(36)12-11-20-9-6-10-23(31)25(20)32)27(37)28(26(34)29(33)38)39-16-19-7-4-3-5-8-19/h3-10,14,18,21,35H,11-13,15-17H2,1-2H3/t21-,30-/m0/s1
InChIKeyHMBQLAZFIHYLOG-JRPXNJEYSA-N
MW553.03 g/mol
LogP4.61
Rot. Bonds9

About (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

(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 (PubChem CID 159302738) has the molecular formula C30H30ClFN2O5 and a molecular weight of 553.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159302738
Molecular FormulaC30H30ClFN2O5
Molecular Weight553.03 g/mol
Exact Mass552.18
IUPAC Name(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
SMILESCC(C)N1C[C@]2(C[C@H]2CO)n2cc(C(=O)CCc3cccc(Cl)c3F)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C30H30ClFN2O5/c1-18(2)33-17-30(13-21(30)15-35)34-14-22(24(36)12-11-20-9-6-10-23(31)25(20)32)27(37)28(26(34)29(33)38)39-16-19-7-4-3-5-8-19/h3-10,14,18,21,35H,11-13,15-17H2,1-2H3/t21-,30-/m0/s1
InChIKeyHMBQLAZFIHYLOG-JRPXNJEYSA-N
XLogP4.61
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.03
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2'R,4S)-7-[3-(2,4-difluorophenyl)propanoyl]-2'-(hydroxymethyl)-2-methyl-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 157230177
(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
(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,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
(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)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312441
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
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
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'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'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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1C[C@]2(C[C@H]2CO)n2cc(C(=O)CCc3cccc(Cl)c3F)c(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of (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?
The InChIKey is HMBQLAZFIHYLOG-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H30ClFN2O5/c1-18(2)33-17-30(13-21(30)15-35)34-14-22(24(36)12-11-20-9-6-10-23(31)25(20)32)27(37)28(26(34)29(33)38)39-16-19-7-4-3-5-8-19/h3-10,14,18,21,35H,11-13,15-17H2,1-2H3/t21-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.03 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159302738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).