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

C25H33N3O — CID 155509582

IUPAC(3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCc1ccccc1N1CCC(N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)CC1
InChIInChI=1S/C25H33N3O/c1-19-7-5-6-10-24(19)27-13-11-21(12-14-27)26-22-15-23-18-29-25(17-28(23)16-22)20-8-3-2-4-9-20/h2-10,21-23,25-26H,11-18H2,1H3/t22-,23+,25-/m1/s1
InChIKeyHXEALIAJBXLFCJ-GIFXNVAJSA-N
MW391.56 g/mol
LogP3.77
Rot. Bonds4

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

(3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155509582) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-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-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155509582
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCc1ccccc1N1CCC(N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)CC1
InChIInChI=1S/C25H33N3O/c1-19-7-5-6-10-24(19)27-13-11-21(12-14-27)26-22-15-23-18-29-25(17-28(23)16-22)20-8-3-2-4-9-20/h2-10,21-23,25-26H,11-18H2,1H3/t22-,23+,25-/m1/s1
InChIKeyHXEALIAJBXLFCJ-GIFXNVAJSA-N
XLogP3.77
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-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-[1-(2-methylphenyl)piperidin-4-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-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155509582) is (3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-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-[1-(2-methylphenyl)piperidin-4-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-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is Cc1ccccc1N1CCC(N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)CC1.
What is the InChIKey of (3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is HXEALIAJBXLFCJ-GIFXNVAJSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19-7-5-6-10-24(19)27-13-11-21(12-14-27)26-22-15-23-18-29-25(17-28(23)16-22)20-8-3-2-4-9-20/h2-10,21-23,25-26H,11-18H2,1H3/t22-,23+,25-/m1/s1.
What are the key properties of (3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-yl]-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-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 391.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-N-[1-(2-methylphenyl)piperidin-4-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 155509582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).