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

C27H28ClN3O2 — CID 139307072

IUPAC[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(pyridin-3-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCc2cccnc2)c1Cl)N1CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C27H28ClN3O2/c28-26-24(9-4-10-25(26)33-19-20-6-5-13-29-16-20)27(32)31-15-14-30-17-22(11-12-23(30)18-31)21-7-2-1-3-8-21/h1-10,13,16,22-23H,11-12,14-15,17-19H2/t22-,23+/m0/s1
InChIKeyBMTDLWVZVSEVKG-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-3-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-3-ylmethoxy)phenyl]methanone (PubChem CID 139307072) 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-3-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-3-ylmethoxy)phenyl]methanone
PubChem CID139307072
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-3-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCc2cccnc2)c1Cl)N1CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C27H28ClN3O2/c28-26-24(9-4-10-25(26)33-19-20-6-5-13-29-16-20)27(32)31-15-14-30-17-22(11-12-23(30)18-31)21-7-2-1-3-8-21/h1-10,13,16,22-23H,11-12,14-15,17-19H2/t22-,23+/m0/s1
InChIKeyBMTDLWVZVSEVKG-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-3-ylmethoxy)phenyl]methanone 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

CID 22052361
CID 22052361
CID 22052482
CID 22052482
CID 44237008
CID 44237008
CID 11271356
CID 11271356
CID 44400668
CID 44400668
CID 44400685
CID 44400685
CID 168289891
CID 168289891
CID 121363730
CID 121363730
CID 121363765
CID 121363765
CID 121363834
CID 121363834
CID 165374351
CID 165374351
CID 117804673
CID 117804673

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-3-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-3-ylmethoxy)phenyl]methanone (CID 139307072) is [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-chloro-3-(pyridin-3-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-3-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-3-ylmethoxy)phenyl]methanone is O=C(c1cccc(OCc2cccnc2)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-3-ylmethoxy)phenyl]methanone?
The InChIKey is BMTDLWVZVSEVKG-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-26-24(9-4-10-25(26)33-19-20-6-5-13-29-16-20)27(32)31-15-14-30-17-22(11-12-23(30)18-31)21-7-2-1-3-8-21/h1-10,13,16,22-23H,11-12,14-15,17-19H2/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-3-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-3-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-3-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 139307072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).