[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone

C25H35N3O2 — CID 10319351

IUPAC[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12
InChIInChI=1S/C25H35N3O2/c1-30-23-12-7-11-21-22(18-28(24(21)23)16-19-8-3-2-4-9-19)25(29)27-15-14-26-13-6-5-10-20(26)17-27/h7,11-12,18-20H,2-6,8-10,13-17H2,1H3/t20-/m0/s1
InChIKeyNTIFEVGVXWYYHK-FQEVSTJZSA-N
MW409.57 g/mol
LogP4.54
Rot. Bonds4

About [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (PubChem CID 10319351) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone.

Molecular Properties

Compound Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
PubChem CID10319351
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12
InChIInChI=1S/C25H35N3O2/c1-30-23-12-7-11-21-22(18-28(24(21)23)16-19-8-3-2-4-9-19)25(29)27-15-14-26-13-6-5-10-20(26)17-27/h7,11-12,18-20H,2-6,8-10,13-17H2,1H3/t20-/m0/s1
InChIKeyNTIFEVGVXWYYHK-FQEVSTJZSA-N
XLogP4.54
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (CID 10319351) is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone.
What is the SMILES notation for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The canonical SMILES for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone is COc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12.
What is the InChIKey of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The InChIKey is NTIFEVGVXWYYHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-30-23-12-7-11-21-22(18-28(24(21)23)16-19-8-3-2-4-9-19)25(29)27-15-14-26-13-6-5-10-20(26)17-27/h7,11-12,18-20H,2-6,8-10,13-17H2,1H3/t20-/m0/s1.
What are the key properties of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone has a molecular weight of 409.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone is sourced from PubChem (CID 10319351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).