(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

C17H25N3O2 — CID 97379430

IUPAC(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccn1
InChIInChI=1S/C17H25N3O2/c1-12(2)19-17(21)13-9-15-16(10-13)22-8-7-20(15)11-14-5-3-4-6-18-14/h3-6,12-13,15-16H,7-11H2,1-2H3,(H,19,21)/t13-,15+,16+/m0/s1
InChIKeyTXGAZTXUFBEZMZ-NUEKZKHPSA-N
MW303.41 g/mol
LogP1.59
Rot. Bonds4

About (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (PubChem CID 97379430) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
PubChem CID97379430
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccn1
InChIInChI=1S/C17H25N3O2/c1-12(2)19-17(21)13-9-15-16(10-13)22-8-7-20(15)11-14-5-3-4-6-18-14/h3-6,12-13,15-16H,7-11H2,1-2H3,(H,19,21)/t13-,15+,16+/m0/s1
InChIKeyTXGAZTXUFBEZMZ-NUEKZKHPSA-N
XLogP1.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (CID 97379430) is (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is CC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccn1.
What is the InChIKey of (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The InChIKey is TXGAZTXUFBEZMZ-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12(2)19-17(21)13-9-15-16(10-13)22-8-7-20(15)11-14-5-3-4-6-18-14/h3-6,12-13,15-16H,7-11H2,1-2H3,(H,19,21)/t13-,15+,16+/m0/s1.
What are the key properties of (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 97379430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).