(1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane

C14H21N3 — CID 56876949

IUPAC(1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane
SMILESCn1ccnc1CN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C14H21N3/c1-16-5-4-15-14(16)9-17-7-12-10-2-3-11(6-10)13(12)8-17/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11+,12-,13+
InChIKeyIEOKCXSHFQZSLI-MPZDIEGVSA-N
MW231.34 g/mol
LogP1.90
Rot. Bonds2

About (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane

(1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane (PubChem CID 56876949) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane
PubChem CID56876949
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane
SMILESCn1ccnc1CN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C14H21N3/c1-16-5-4-15-14(16)9-17-7-12-10-2-3-11(6-10)13(12)8-17/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11+,12-,13+
InChIKeyIEOKCXSHFQZSLI-MPZDIEGVSA-N
XLogP1.90
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane (CID 56876949) is (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane is Cn1ccnc1CN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane?
The InChIKey is IEOKCXSHFQZSLI-MPZDIEGVSA-N. The full InChI is InChI=1S/C14H21N3/c1-16-5-4-15-14(16)9-17-7-12-10-2-3-11(6-10)13(12)8-17/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11+,12-,13+.
What are the key properties of (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane?
(1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane has a molecular weight of 231.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-[(1-methylimidazol-2-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 56876949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).