(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane

C23H28N6 — CID 155987262

IUPAC(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
SMILESCN1C2CCC[C@H]3N(c4ncnc5nc[nH]c45)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C23H28N6/c1-23-12-17-16(11-15-7-4-3-5-8-15)29(19(23)10-6-9-18(23)28(17)2)22-20-21(25-13-24-20)26-14-27-22/h3-5,7-8,13-14,16-19H,6,9-12H2,1-2H3,(H,24,25,26,27)/t16-,17-,18?,19+,23-/m0/s1
InChIKeySAALJXHXJRLJHV-JJLJJILPSA-N
MW388.52 g/mol
LogP3.42
Rot. Bonds3

About (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane

(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane (PubChem CID 155987262) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane.

Molecular Properties

Compound Name(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
PubChem CID155987262
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
SMILESCN1C2CCC[C@H]3N(c4ncnc5nc[nH]c45)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C23H28N6/c1-23-12-17-16(11-15-7-4-3-5-8-15)29(19(23)10-6-9-18(23)28(17)2)22-20-21(25-13-24-20)26-14-27-22/h3-5,7-8,13-14,16-19H,6,9-12H2,1-2H3,(H,24,25,26,27)/t16-,17-,18?,19+,23-/m0/s1
InChIKeySAALJXHXJRLJHV-JJLJJILPSA-N
XLogP3.42
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane with MolForge

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Related Compounds

(1S,2R,4R,9R)-2-benzyl-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
CID 155987231
(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
CID 155987183
(1S,4R,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110134554
(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 124945346
[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110140762
[(1S,2S,4R,9S,10S)-2-benzyl-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(1-methylimidazol-2-yl)methanone
CID 110140875
3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 110218964
2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 110141043
6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
CID 44776748
6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
CID 163350823
(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110138700
[(3R)-3-(3-phenylpropyl)-1-(7H-purin-6-yl)piperidin-3-yl]methanol
CID 95222493

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
The IUPAC name of (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane (CID 155987262) is (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane.
What is the SMILES notation for (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
The canonical SMILES for (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane is CN1C2CCC[C@H]3N(c4ncnc5nc[nH]c45)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
The InChIKey is SAALJXHXJRLJHV-JJLJJILPSA-N. The full InChI is InChI=1S/C23H28N6/c1-23-12-17-16(11-15-7-4-3-5-8-15)29(19(23)10-6-9-18(23)28(17)2)22-20-21(25-13-24-20)26-14-27-22/h3-5,7-8,13-14,16-19H,6,9-12H2,1-2H3,(H,24,25,26,27)/t16-,17-,18?,19+,23-/m0/s1.
What are the key properties of (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane?
(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane has a molecular weight of 388.52 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane is sourced from PubChem (CID 155987262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).