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

C27H28ClN3O2 — CID 138740246

IUPAC[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(pyridin-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCc2ccncc2)c1Cl)N1CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C27H28ClN3O2/c28-26-24(7-4-8-25(26)33-19-20-11-13-29-14-12-20)27(32)31-16-15-30-17-22(9-10-23(30)18-31)21-5-2-1-3-6-21/h1-8,11-14,22-23H,9-10,15-19H2/t22-,23+/m0/s1
InChIKeyCIZXMUXEUVJZLC-XZOQPEGZSA-N
MW461.99 g/mol
LogP5.02
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-(pyridin-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-(pyridin-4-ylmethoxy)phenyl]methanone (PubChem CID 138740246) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 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-(pyridin-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-(pyridin-4-ylmethoxy)phenyl]methanone
PubChem CID138740246
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(pyridin-4-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCc2ccncc2)c1Cl)N1CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C27H28ClN3O2/c28-26-24(7-4-8-25(26)33-19-20-11-13-29-14-12-20)27(32)31-16-15-30-17-22(9-10-23(30)18-31)21-5-2-1-3-6-21/h1-8,11-14,22-23H,9-10,15-19H2/t22-,23+/m0/s1
InChIKeyCIZXMUXEUVJZLC-XZOQPEGZSA-N
XLogP5.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.02
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-(pyridin-4-ylmethoxy)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-(pyridin-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-(pyridin-4-ylmethoxy)phenyl]methanone (CID 138740246) is [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(pyridin-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-(pyridin-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-(pyridin-4-ylmethoxy)phenyl]methanone is O=C(c1cccc(OCc2ccncc2)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-(pyridin-4-ylmethoxy)phenyl]methanone?
The InChIKey is CIZXMUXEUVJZLC-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-26-24(7-4-8-25(26)33-19-20-11-13-29-14-12-20)27(32)31-16-15-30-17-22(9-10-23(30)18-31)21-5-2-1-3-6-21/h1-8,11-14,22-23H,9-10,15-19H2/t22-,23+/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-(pyridin-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-(pyridin-4-ylmethoxy)phenyl]methanone has a molecular weight of 461.99 g/mol, XLogP of 5.02, 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-(pyridin-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 138740246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).