(2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol

C16H28N2O — CID 129452842

IUPAC(2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol
SMILESCN1CCN(CC23C[C@@H]4CC(C[C@H](C4)C2)[C@H]3O)CC1
InChIInChI=1S/C16H28N2O/c1-17-2-4-18(5-3-17)11-16-9-12-6-13(10-16)8-14(7-12)15(16)19/h12-15,19H,2-11H2,1H3/t12-,13-,14?,15+,16?/m0/s1
InChIKeyOARPTEVCRDPFQG-NEIABLLTSA-N
MW264.41 g/mol
LogP1.42
Rot. Bonds2

About (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol

(2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol (PubChem CID 129452842) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol.

Molecular Properties

Compound Name(2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol
PubChem CID129452842
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol
SMILESCN1CCN(CC23C[C@@H]4CC(C[C@H](C4)C2)[C@H]3O)CC1
InChIInChI=1S/C16H28N2O/c1-17-2-4-18(5-3-17)11-16-9-12-6-13(10-16)8-14(7-12)15(16)19/h12-15,19H,2-11H2,1H3/t12-,13-,14?,15+,16?/m0/s1
InChIKeyOARPTEVCRDPFQG-NEIABLLTSA-N
XLogP1.42
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol?
The IUPAC name of (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol (CID 129452842) is (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol.
What is the SMILES notation for (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol?
The canonical SMILES for (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol is CN1CCN(CC23C[C@@H]4CC(C[C@H](C4)C2)[C@H]3O)CC1.
What is the InChIKey of (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol?
The InChIKey is OARPTEVCRDPFQG-NEIABLLTSA-N. The full InChI is InChI=1S/C16H28N2O/c1-17-2-4-18(5-3-17)11-16-9-12-6-13(10-16)8-14(7-12)15(16)19/h12-15,19H,2-11H2,1H3/t12-,13-,14?,15+,16?/m0/s1.
What are the key properties of (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol?
(2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol has a molecular weight of 264.41 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7S)-1-[(4-methylpiperazin-1-yl)methyl]adamantan-2-ol is sourced from PubChem (CID 129452842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).