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

C30H32ClN3O3 — CID 138740575

IUPAC4-[[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
SMILESCNC(=O)c1ccc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cc1
InChIInChI=1S/C30H32ClN3O3/c1-32-29(35)23-12-10-21(11-13-23)20-37-27-9-5-8-26(28(27)31)30(36)34-17-16-33-18-24(14-15-25(33)19-34)22-6-3-2-4-7-22/h2-13,24-25H,14-20H2,1H3,(H,32,35)/t24-,25+/m0/s1
InChIKeyFRQJHYCXNRRDFV-LOSJGSFVSA-N
MW518.06 g/mol
LogP4.98
Rot. Bonds6

About 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

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 (PubChem CID 138740575) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID138740575
Molecular FormulaC30H32ClN3O3
Molecular Weight518.06 g/mol
Exact Mass517.21
IUPAC Name4-[[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
SMILESCNC(=O)c1ccc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cc1
InChIInChI=1S/C30H32ClN3O3/c1-32-29(35)23-12-10-21(11-13-23)20-37-27-9-5-8-26(28(27)31)30(36)34-17-16-33-18-24(14-15-25(33)19-34)22-6-3-2-4-7-22/h2-13,24-25H,14-20H2,1H3,(H,32,35)/t24-,25+/m0/s1
InChIKeyFRQJHYCXNRRDFV-LOSJGSFVSA-N
XLogP4.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[(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
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
(2-chloro-3-methoxyphenyl)-[7-[(4-methoxyphenyl)methoxy]-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740582
1-[2-[(4-chlorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354683
N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]-4-propan-2-ylbenzamide
CID 43903864
[2-[(4-chlorophenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561822
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545027
2-[[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]phenyl]methoxy]benzamide
CID 167933828
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 119411536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cc1.
What is the InChIKey of 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?
The InChIKey is FRQJHYCXNRRDFV-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-32-29(35)23-12-10-21(11-13-23)20-37-27-9-5-8-26(28(27)31)30(36)34-17-16-33-18-24(14-15-25(33)19-34)22-6-3-2-4-7-22/h2-13,24-25H,14-20H2,1H3,(H,32,35)/t24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.06 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138740575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).