2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid

C22H32N4O6 — CID 155937924

IUPAC2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
SMILESCN(C)c1ccc(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cc1.O=CO.O=CO
InChIInChI=1S/C20H28N4O2.2CH2O2/c1-22(2)16-5-3-15(4-6-16)20-21-8-9-24(20)17-11-18-14-26-19(7-10-25)13-23(18)12-17;2*2-1-3/h3-6,8-9,17-19,25H,7,10-14H2,1-2H3;2*1H,(H,2,3)/t17-,18+,19+;;/m1../s1
InChIKeyDKLJCWKQFRYDMO-UOMWYDAPSA-N
MW448.52 g/mol
LogP1.41
Rot. Bonds5

About 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid

2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid (PubChem CID 155937924) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid.

Molecular Properties

Compound Name2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
PubChem CID155937924
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
SMILESCN(C)c1ccc(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cc1.O=CO.O=CO
InChIInChI=1S/C20H28N4O2.2CH2O2/c1-22(2)16-5-3-15(4-6-16)20-21-8-9-24(20)17-11-18-14-26-19(7-10-25)13-23(18)12-17;2*2-1-3/h3-6,8-9,17-19,25H,7,10-14H2,1-2H3;2*1H,(H,2,3)/t17-,18+,19+;;/m1../s1
InChIKeyDKLJCWKQFRYDMO-UOMWYDAPSA-N
XLogP1.41
TPSA128.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid?
The IUPAC name of 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid (CID 155937924) is 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid.
What is the SMILES notation for 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid?
The canonical SMILES for 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid is CN(C)c1ccc(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cc1.O=CO.O=CO.
What is the InChIKey of 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid?
The InChIKey is DKLJCWKQFRYDMO-UOMWYDAPSA-N. The full InChI is InChI=1S/C20H28N4O2.2CH2O2/c1-22(2)16-5-3-15(4-6-16)20-21-8-9-24(20)17-11-18-14-26-19(7-10-25)13-23(18)12-17;2*2-1-3/h3-6,8-9,17-19,25H,7,10-14H2,1-2H3;2*1H,(H,2,3)/t17-,18+,19+;;/m1../s1.
What are the key properties of 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid?
2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid has a molecular weight of 448.52 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid is sourced from PubChem (CID 155937924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).