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

C22H35N3O — CID 155495746

IUPAC(3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCC(C)[C@@H]1CN2C[C@H](NC3CCN(Cc4ccccc4)CC3)C[C@H]2CO1
InChIInChI=1S/C22H35N3O/c1-17(2)22-15-25-14-20(12-21(25)16-26-22)23-19-8-10-24(11-9-19)13-18-6-4-3-5-7-18/h3-7,17,19-23H,8-16H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyXXDJKLMEAQELCK-FSSWDIPSSA-N
MW357.54 g/mol
LogP2.74
Rot. Bonds5

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

(3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155495746) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155495746
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name(3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCC(C)[C@@H]1CN2C[C@H](NC3CCN(Cc4ccccc4)CC3)C[C@H]2CO1
InChIInChI=1S/C22H35N3O/c1-17(2)22-15-25-14-20(12-21(25)16-26-22)23-19-8-10-24(11-9-19)13-18-6-4-3-5-7-18/h3-7,17,19-23H,8-16H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyXXDJKLMEAQELCK-FSSWDIPSSA-N
XLogP2.74
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155506897
N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide
CID 154819842
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-phenylphenyl)acetamide
CID 155494870
N-(1-benzylpyrrolidin-3-yl)-1-ethylpiperidin-4-amine
CID 43223634
1-benzyl-N-(2-methylcyclopropyl)piperidin-4-amine
CID 62396493
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzyl-N-(4-methylcyclohexyl)pyrrolidin-3-amine
CID 43085353
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505
(3S,7R,8aS)-N-cyclopentyl-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155505223
1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
CID 43615007
1-benzyl-N-(4-methylpentyl)piperidin-4-amine
CID 60744361
2-[(1-benzylpiperidin-4-yl)amino]propan-1-ol
CID 43499736

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155495746) is (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is CC(C)[C@@H]1CN2C[C@H](NC3CCN(Cc4ccccc4)CC3)C[C@H]2CO1.
What is the InChIKey of (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is XXDJKLMEAQELCK-FSSWDIPSSA-N. The full InChI is InChI=1S/C22H35N3O/c1-17(2)22-15-25-14-20(12-21(25)16-26-22)23-19-8-10-24(11-9-19)13-18-6-4-3-5-7-18/h3-7,17,19-23H,8-16H2,1-2H3/t20-,21+,22+/m1/s1.
What are the key properties of (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 357.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8aS)-N-(1-benzylpiperidin-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155495746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).