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

C26H29ClN4O2 — CID 138740561

IUPAC[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone
SMILESCn1cc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cn1
InChIInChI=1S/C26H29ClN4O2/c1-29-15-19(14-28-29)18-33-24-9-5-8-23(25(24)27)26(32)31-13-12-30-16-21(10-11-22(30)17-31)20-6-3-2-4-7-20/h2-9,14-15,21-22H,10-13,16-18H2,1H3/t21-,22+/m0/s1
InChIKeyMVZJQCXXFQZRHH-FCHUYYIVSA-N
MW465.00 g/mol
LogP4.36
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-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone

[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone (PubChem CID 138740561) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 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-[(1-methylpyrazol-4-yl)methoxy]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-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone
PubChem CID138740561
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone
SMILESCn1cc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cn1
InChIInChI=1S/C26H29ClN4O2/c1-29-15-19(14-28-29)18-33-24-9-5-8-23(25(24)27)26(32)31-13-12-30-16-21(10-11-22(30)17-31)20-6-3-2-4-7-20/h2-9,14-15,21-22H,10-13,16-18H2,1H3/t21-,22+/m0/s1
InChIKeyMVZJQCXXFQZRHH-FCHUYYIVSA-N
XLogP4.36
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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-[(1-methylpyrazol-4-yl)methoxy]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-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone (CID 138740561) is [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-[(1-methylpyrazol-4-yl)methoxy]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-[(1-methylpyrazol-4-yl)methoxy]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-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone is Cn1cc(COc2cccc(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)c2Cl)cn1.
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-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone?
The InChIKey is MVZJQCXXFQZRHH-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-29-15-19(14-28-29)18-33-24-9-5-8-23(25(24)27)26(32)31-13-12-30-16-21(10-11-22(30)17-31)20-6-3-2-4-7-20/h2-9,14-15,21-22H,10-13,16-18H2,1H3/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-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone?
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 465.00 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 138740561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).