(1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C16H28N2O2 — CID 90677108

IUPAC(1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCN1CCN(C[C@@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1
InChIInChI=1S/C16H28N2O2/c1-15(2)12-4-5-16(15,13(19)10-12)14(20)11-18-8-6-17(3)7-9-18/h12,14,20H,4-11H2,1-3H3/t12-,14-,16+/m1/s1
InChIKeyBVYYCUVTCYUKMS-XPKDYRNWSA-N
MW280.41 g/mol
LogP0.99
Rot. Bonds3

About (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677108) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677108
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCN1CCN(C[C@@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1
InChIInChI=1S/C16H28N2O2/c1-15(2)12-4-5-16(15,13(19)10-12)14(20)11-18-8-6-17(3)7-9-18/h12,14,20H,4-11H2,1-3H3/t12-,14-,16+/m1/s1
InChIKeyBVYYCUVTCYUKMS-XPKDYRNWSA-N
XLogP0.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677108) is (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CN1CCN(C[C@@H](O)[C@]23CC[C@H](CC2=O)C3(C)C)CC1.
What is the InChIKey of (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is BVYYCUVTCYUKMS-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-15(2)12-4-5-16(15,13(19)10-12)14(20)11-18-8-6-17(3)7-9-18/h12,14,20H,4-11H2,1-3H3/t12-,14-,16+/m1/s1.
What are the key properties of (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 280.41 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1S)-1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).