(4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C14H22N4O — CID 97402783

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cc(CN2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)[nH]n1
InChIInChI=1S/C14H22N4O/c1-2-11(1)7-18-5-6-19-14-10-17(9-13(14)18)8-12-3-4-15-16-12/h3-4,11,13-14H,1-2,5-10H2,(H,15,16)/t13-,14+/m1/s1
InChIKeyONOIOAHICORJKW-KGLIPLIRSA-N
MW262.36 g/mol
LogP0.70
Rot. Bonds4

About (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97402783) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97402783
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1cc(CN2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)[nH]n1
InChIInChI=1S/C14H22N4O/c1-2-11(1)7-18-5-6-19-14-10-17(9-13(14)18)8-12-3-4-15-16-12/h3-4,11,13-14H,1-2,5-10H2,(H,15,16)/t13-,14+/m1/s1
InChIKeyONOIOAHICORJKW-KGLIPLIRSA-N
XLogP0.70
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97402783) is (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1cc(CN2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)[nH]n1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is ONOIOAHICORJKW-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-11(1)7-18-5-6-19-14-10-17(9-13(14)18)8-12-3-4-15-16-12/h3-4,11,13-14H,1-2,5-10H2,(H,15,16)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 262.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-(1H-pyrazol-5-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97402783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).