2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

C21H24N4O — CID 155497225

IUPAC2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)n1
InChIInChI=1S/C21H24N4O/c1-14-8-15(2)23-21(19(14)10-22)24-17-9-18-13-26-20(12-25(18)11-17)16-6-4-3-5-7-16/h3-8,17-18,20H,9,11-13H2,1-2H3,(H,23,24)/t17-,18-,20+/m0/s1
InChIKeyHCWGWBGPUXBZPW-CMKODMSKSA-N
MW348.45 g/mol
LogP3.20
Rot. Bonds3

About 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 155497225) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID155497225
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)n1
InChIInChI=1S/C21H24N4O/c1-14-8-15(2)23-21(19(14)10-22)24-17-9-18-13-26-20(12-25(18)11-17)16-6-4-3-5-7-16/h3-8,17-18,20H,9,11-13H2,1-2H3,(H,23,24)/t17-,18-,20+/m0/s1
InChIKeyHCWGWBGPUXBZPW-CMKODMSKSA-N
XLogP3.20
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (CID 155497225) is 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)n1.
What is the InChIKey of 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is HCWGWBGPUXBZPW-CMKODMSKSA-N. The full InChI is InChI=1S/C21H24N4O/c1-14-8-15(2)23-21(19(14)10-22)24-17-9-18-13-26-20(12-25(18)11-17)16-6-4-3-5-7-16/h3-8,17-18,20H,9,11-13H2,1-2H3,(H,23,24)/t17-,18-,20+/m0/s1.
What are the key properties of 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 155497225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).