(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide

C17H25N3O3 — CID 97403816

IUPAC(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESCN(C)C(=O)N1CCO[C@@H]2C[C@H](COCc3cccnc3)C[C@H]21
InChIInChI=1S/C17H25N3O3/c1-19(2)17(21)20-6-7-23-16-9-14(8-15(16)20)12-22-11-13-4-3-5-18-10-13/h3-5,10,14-16H,6-9,11-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyKODXZCZXBQXUJW-BZUAXINKSA-N
MW319.40 g/mol
LogP1.76
Rot. Bonds4

About (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide

(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (PubChem CID 97403816) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
PubChem CID97403816
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESCN(C)C(=O)N1CCO[C@@H]2C[C@H](COCc3cccnc3)C[C@H]21
InChIInChI=1S/C17H25N3O3/c1-19(2)17(21)20-6-7-23-16-9-14(8-15(16)20)12-22-11-13-4-3-5-18-10-13/h3-5,10,14-16H,6-9,11-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyKODXZCZXBQXUJW-BZUAXINKSA-N
XLogP1.76
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide with MolForge

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Related Compounds

(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131691721
[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 131646974
(6-chloro-2-pyridinyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131691714
(4aS,6S,7aR)-6-(pyridin-3-ylmethoxymethyl)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403810
(4aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131654225
(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021841
[6-(pyridin-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 134071603
(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-4-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403829
N,N-dimethyl-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131643189
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
N,N-dimethyl-2-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide
CID 131641887
2-[[(4aR,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-N,N-dimethylacetamide
CID 98815906

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The IUPAC name of (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (CID 97403816) is (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The canonical SMILES for (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is CN(C)C(=O)N1CCO[C@@H]2C[C@H](COCc3cccnc3)C[C@H]21.
What is the InChIKey of (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The InChIKey is KODXZCZXBQXUJW-BZUAXINKSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19(2)17(21)20-6-7-23-16-9-14(8-15(16)20)12-22-11-13-4-3-5-18-10-13/h3-5,10,14-16H,6-9,11-12H2,1-2H3/t14-,15-,16-/m1/s1.
What are the key properties of (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 97403816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).