(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C16H25N3O2 — CID 114945604

IUPAC(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)C2(N)C3CCOC3C2(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-4-6-18-7-9-19(10-8-18)14(20)16(17)12-5-11-21-13(12)15(16,2)3/h1,12-13H,5-11,17H2,2-3H3
InChIKeyHAFUTEVNHPDSPX-UHFFFAOYSA-N
MW291.39 g/mol
LogP-0.09
Rot. Bonds2

About (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 114945604) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID114945604
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)C2(N)C3CCOC3C2(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-4-6-18-7-9-19(10-8-18)14(20)16(17)12-5-11-21-13(12)15(16,2)3/h1,12-13H,5-11,17H2,2-3H3
InChIKeyHAFUTEVNHPDSPX-UHFFFAOYSA-N
XLogP-0.09
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 114945604) is (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)C2(N)C3CCOC3C2(C)C)CC1.
What is the InChIKey of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is HAFUTEVNHPDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-6-18-7-9-19(10-8-18)14(20)16(17)12-5-11-21-13(12)15(16,2)3/h1,12-13H,5-11,17H2,2-3H3.
What are the key properties of (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 291.39 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 114945604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).