(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane

C19H28N2 — CID 110138700

IUPAC(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2
InChIInChI=1S/C19H28N2/c1-19-13-15-16(12-14-8-4-3-5-9-14)21(2)18(19)11-7-6-10-17(19)20-15/h3-5,8-9,15-18,20H,6-7,10-13H2,1-2H3/t15-,16-,17-,18+,19-/m0/s1
InChIKeyOLBMUNVNIUFADC-FKSLSLAPSA-N
MW284.45 g/mol
LogP3.22
Rot. Bonds2

About (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane

(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane (PubChem CID 110138700) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane.

Molecular Properties

Compound Name(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane
PubChem CID110138700
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2
InChIInChI=1S/C19H28N2/c1-19-13-15-16(12-14-8-4-3-5-9-14)21(2)18(19)11-7-6-10-17(19)20-15/h3-5,8-9,15-18,20H,6-7,10-13H2,1-2H3/t15-,16-,17-,18+,19-/m0/s1
InChIKeyOLBMUNVNIUFADC-FKSLSLAPSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane?
The IUPAC name of (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane (CID 110138700) is (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane.
What is the SMILES notation for (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane?
The canonical SMILES for (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane is CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2.
What is the InChIKey of (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane?
The InChIKey is OLBMUNVNIUFADC-FKSLSLAPSA-N. The full InChI is InChI=1S/C19H28N2/c1-19-13-15-16(12-14-8-4-3-5-9-14)21(2)18(19)11-7-6-10-17(19)20-15/h3-5,8-9,15-18,20H,6-7,10-13H2,1-2H3/t15-,16-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane?
(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane has a molecular weight of 284.45 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane is sourced from PubChem (CID 110138700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).