(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide

C16H30N4O — CID 97101612

IUPAC(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESC[C@@H]1CCCN(/C(N)=N/C[C@@H]2CN3CCCC[C@@H]3CO2)C1
InChIInChI=1S/C16H30N4O/c1-13-5-4-8-20(10-13)16(17)18-9-15-11-19-7-3-2-6-14(19)12-21-15/h13-15H,2-12H2,1H3,(H2,17,18)/t13-,14-,15-/m1/s1
InChIKeyCTDSHXSVVDPQQG-RBSFLKMASA-N
MW294.44 g/mol
LogP1.29
Rot. Bonds2

About (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide

(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 97101612) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID97101612
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESC[C@@H]1CCCN(/C(N)=N/C[C@@H]2CN3CCCC[C@@H]3CO2)C1
InChIInChI=1S/C16H30N4O/c1-13-5-4-8-20(10-13)16(17)18-9-15-11-19-7-3-2-6-14(19)12-21-15/h13-15H,2-12H2,1H3,(H2,17,18)/t13-,14-,15-/m1/s1
InChIKeyCTDSHXSVVDPQQG-RBSFLKMASA-N
XLogP1.29
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide with MolForge

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Related Compounds

N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 99850713
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)guanidine
CID 78919933
3-methyl-N'-[(4-methylmorpholin-2-yl)methyl]piperidine-1-carboximidamide
CID 111091304
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide
CID 111144920
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine
CID 79072405
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144919
3-methyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperidine-1-carboximidamide
CID 111032592
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211824
N'-[(1-cyclopropylpiperidin-4-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 120581654
(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 99853971
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine
CID 111256881
(3S,8aS)-3-(azidomethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 141182899

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide (CID 97101612) is (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide is C[C@@H]1CCCN(/C(N)=N/C[C@@H]2CN3CCCC[C@@H]3CO2)C1.
What is the InChIKey of (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is CTDSHXSVVDPQQG-RBSFLKMASA-N. The full InChI is InChI=1S/C16H30N4O/c1-13-5-4-8-20(10-13)16(17)18-9-15-11-19-7-3-2-6-14(19)12-21-15/h13-15H,2-12H2,1H3,(H2,17,18)/t13-,14-,15-/m1/s1.
What are the key properties of (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide?
(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 294.44 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 97101612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).