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

C30H35ClN4O4 — CID 139307061

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1cc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cn1
InChIInChI=1S/C30H35ClN4O4/c1-30(2,3)39-29(37)35-17-21(16-32-35)20-38-26-11-7-10-25(27(26)31)28(36)34-15-14-33-18-23(12-13-24(33)19-34)22-8-5-4-6-9-22/h4-11,16-17,23-24H,12-15,18-20H2,1-3H3/t23-,24+/m0/s1
InChIKeyRLIOYMCGCVPARH-BJKOFHAPSA-N
MW551.09 g/mol
LogP5.60
Rot. Bonds5

About 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

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 (PubChem CID 139307061) has the molecular formula C30H35ClN4O4 and a molecular weight of 551.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID139307061
Molecular FormulaC30H35ClN4O4
Molecular Weight551.09 g/mol
Exact Mass550.23
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1cc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cn1
InChIInChI=1S/C30H35ClN4O4/c1-30(2,3)39-29(37)35-17-21(16-32-35)20-38-26-11-7-10-25(27(26)31)28(36)34-15-14-33-18-23(12-13-24(33)19-34)22-8-5-4-6-9-22/h4-11,16-17,23-24H,12-15,18-20H2,1-3H3/t23-,24+/m0/s1
InChIKeyRLIOYMCGCVPARH-BJKOFHAPSA-N
XLogP5.60
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
[(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
tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97221979
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
(2-chloro-3-methoxyphenyl)-[7-[(4-methoxyphenyl)methoxy]-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740582
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1cc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cn1.
What is the InChIKey of 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?
The InChIKey is RLIOYMCGCVPARH-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H35ClN4O4/c1-30(2,3)39-29(37)35-17-21(16-32-35)20-38-26-11-7-10-25(27(26)31)28(36)34-15-14-33-18-23(12-13-24(33)19-34)22-8-5-4-6-9-22/h4-11,16-17,23-24H,12-15,18-20H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 551.09 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139307061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).