(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

C23H35N3O — CID 166623742

IUPAC(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESc1ccc([C@H]2CN3C[C@H](NC4CCC5(CCNCC5)CC4)C[C@H]3CO2)cc1
InChIInChI=1S/C23H35N3O/c1-2-4-18(5-3-1)22-16-26-15-20(14-21(26)17-27-22)25-19-6-8-23(9-7-19)10-12-24-13-11-23/h1-5,19-22,24-25H,6-17H2/t20-,21+,22-/m1/s1
InChIKeyAONJCNRZMONGBZ-BHIFYINESA-N
MW369.55 g/mol
LogP3.10
Rot. Bonds3

About (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 166623742) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID166623742
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESc1ccc([C@H]2CN3C[C@H](NC4CCC5(CCNCC5)CC4)C[C@H]3CO2)cc1
InChIInChI=1S/C23H35N3O/c1-2-4-18(5-3-1)22-16-26-15-20(14-21(26)17-27-22)25-19-6-8-23(9-7-19)10-12-24-13-11-23/h1-5,19-22,24-25H,6-17H2/t20-,21+,22-/m1/s1
InChIKeyAONJCNRZMONGBZ-BHIFYINESA-N
XLogP3.10
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 166623742) is (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is c1ccc([C@H]2CN3C[C@H](NC4CCC5(CCNCC5)CC4)C[C@H]3CO2)cc1.
What is the InChIKey of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is AONJCNRZMONGBZ-BHIFYINESA-N. The full InChI is InChI=1S/C23H35N3O/c1-2-4-18(5-3-1)22-16-26-15-20(14-21(26)17-27-22)25-19-6-8-23(9-7-19)10-12-24-13-11-23/h1-5,19-22,24-25H,6-17H2/t20-,21+,22-/m1/s1.
What are the key properties of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 369.55 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 166623742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).