(1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid

C15H25N3O3 — CID 124922879

IUPAC(1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid
SMILESO=NN1CCCC[C@@H]1[C@@H]1C[C@@H](C(=O)O)[C@H]2CCCCN2C1
InChIInChI=1S/C15H25N3O3/c19-15(20)12-9-11(10-17-7-3-1-6-14(12)17)13-5-2-4-8-18(13)16-21/h11-14H,1-10H2,(H,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyQCMPSJONWHMZNJ-AAVRWANBSA-N
MW295.38 g/mol
LogP2.10
Rot. Bonds3

About (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid

(1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid (PubChem CID 124922879) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid
PubChem CID124922879
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid
SMILESO=NN1CCCC[C@@H]1[C@@H]1C[C@@H](C(=O)O)[C@H]2CCCCN2C1
InChIInChI=1S/C15H25N3O3/c19-15(20)12-9-11(10-17-7-3-1-6-14(12)17)13-5-2-4-8-18(13)16-21/h11-14H,1-10H2,(H,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyQCMPSJONWHMZNJ-AAVRWANBSA-N
XLogP2.10
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid?
The IUPAC name of (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid (CID 124922879) is (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid.
What is the SMILES notation for (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid?
The canonical SMILES for (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid is O=NN1CCCC[C@@H]1[C@@H]1C[C@@H](C(=O)O)[C@H]2CCCCN2C1.
What is the InChIKey of (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid?
The InChIKey is QCMPSJONWHMZNJ-AAVRWANBSA-N. The full InChI is InChI=1S/C15H25N3O3/c19-15(20)12-9-11(10-17-7-3-1-6-14(12)17)13-5-2-4-8-18(13)16-21/h11-14H,1-10H2,(H,19,20)/t11-,12-,13-,14-/m1/s1.
What are the key properties of (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid?
(1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,9aR)-3-[(2R)-1-nitrosopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid is sourced from PubChem (CID 124922879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).