(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol

C17H25N3O4 — CID 97350909

IUPAC(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C17H25N3O4/c21-15(13-24-17-7-2-1-6-16(17)20(22)23)12-18-9-10-19-8-4-3-5-14(19)11-18/h1-2,6-7,14-15,21H,3-5,8-13H2/t14-,15-/m1/s1
InChIKeyVRUARNYJDULMHC-HUUCEWRRSA-N
MW335.40 g/mol
LogP1.50
Rot. Bonds6

About (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol

(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 97350909) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
PubChem CID97350909
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCN2CCCC[C@@H]2C1
InChIInChI=1S/C17H25N3O4/c21-15(13-24-17-7-2-1-6-16(17)20(22)23)12-18-9-10-19-8-4-3-5-14(19)11-18/h1-2,6-7,14-15,21H,3-5,8-13H2/t14-,15-/m1/s1
InChIKeyVRUARNYJDULMHC-HUUCEWRRSA-N
XLogP1.50
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol 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

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969
(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 124738429
1-[3-(azepan-1-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111108788
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 70491898
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylmethoxypropan-2-ol
CID 112734049
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol (CID 97350909) is (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCN2CCCC[C@@H]2C1.
What is the InChIKey of (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is VRUARNYJDULMHC-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25N3O4/c21-15(13-24-17-7-2-1-6-16(17)20(22)23)12-18-9-10-19-8-4-3-5-14(19)11-18/h1-2,6-7,14-15,21H,3-5,8-13H2/t14-,15-/m1/s1.
What are the key properties of (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol?
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 335.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 97350909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).