[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone

C26H28ClN3O2 — CID 157452836

IUPAC[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCC2=CCN=C2)c1Cl)N1CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C26H28ClN3O2/c27-25-23(7-4-8-24(25)32-18-19-11-12-28-15-19)26(31)30-14-13-29-16-21(9-10-22(29)17-30)20-5-2-1-3-6-20/h1-8,11,15,21-22H,9-10,12-14,16-18H2/t21-,22+/m0/s1
InChIKeyBSZOSEPGOLYANY-FCHUYYIVSA-N
MW449.98 g/mol
LogP4.43
Rot. Bonds5

About [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone

[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone (PubChem CID 157452836) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone
PubChem CID157452836
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCC2=CCN=C2)c1Cl)N1CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C26H28ClN3O2/c27-25-23(7-4-8-24(25)32-18-19-11-12-28-15-19)26(31)30-14-13-29-16-21(9-10-22(29)17-30)20-5-2-1-3-6-20/h1-8,11,15,21-22H,9-10,12-14,16-18H2/t21-,22+/m0/s1
InChIKeyBSZOSEPGOLYANY-FCHUYYIVSA-N
XLogP4.43
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

4-[[3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorophenoxy]methyl]-N-methylbenzamide
CID 138740575
tert-butyl 4-[[3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorophenoxy]methyl]pyrazole-1-carboxylate
CID 139307061
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methylphenyl)methanone
CID 138740245
3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile
CID 138740520
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
naphthalen-1-yl-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone
CID 1360777
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone
CID 138740241
(2-chloro-3-methoxyphenyl)-[7-[(4-methoxyphenyl)methoxy]-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740582
[(7R,9aS)-7-(4-chlorophenyl)-7-methoxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 138740607
(2-chloro-3-methoxyphenyl)-[7-(4-chlorophenyl)-7-fluoro-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740331
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484563

Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone?
The IUPAC name of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone (CID 157452836) is [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone is O=C(c1cccc(OCC2=CCN=C2)c1Cl)N1CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1.
What is the InChIKey of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone?
The InChIKey is BSZOSEPGOLYANY-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-25-23(7-4-8-24(25)32-18-19-11-12-28-15-19)26(31)30-14-13-29-16-21(9-10-22(29)17-30)20-5-2-1-3-6-20/h1-8,11,15,21-22H,9-10,12-14,16-18H2/t21-,22+/m0/s1.
What are the key properties of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone?
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone has a molecular weight of 449.98 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(2H-pyrrol-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 157452836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).