[(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

C24H32N4O — CID 110140875

IUPAC[(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
SMILESCN1[C@H]2CCCC[C@H]3N(C(=O)c4nccn4C)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C24H32N4O/c1-24-16-19-18(15-17-9-5-4-6-10-17)28(23(29)22-25-13-14-26(22)2)21(24)12-8-7-11-20(24)27(19)3/h4-6,9-10,13-14,18-21H,7-8,11-12,15-16H2,1-3H3/t18-,19-,20-,21+,24-/m0/s1
InChIKeyKFELEZJWAAPFFX-ROLQDKDTSA-N
MW392.55 g/mol
LogP3.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 110140875) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110140875
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name[(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
SMILESCN1[C@H]2CCCC[C@H]3N(C(=O)c4nccn4C)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C24H32N4O/c1-24-16-19-18(15-17-9-5-4-6-10-17)28(23(29)22-25-13-14-26(22)2)21(24)12-8-7-11-20(24)27(19)3/h4-6,9-10,13-14,18-21H,7-8,11-12,15-16H2,1-3H3/t18-,19-,20-,21+,24-/m0/s1
InChIKeyKFELEZJWAAPFFX-ROLQDKDTSA-N
XLogP3.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1[C@H]2CCCC[C@H]3N(C(=O)c4nccn4C)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of [(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?
The InChIKey is KFELEZJWAAPFFX-ROLQDKDTSA-N. The full InChI is InChI=1S/C24H32N4O/c1-24-16-19-18(15-17-9-5-4-6-10-17)28(23(29)22-25-13-14-26(22)2)21(24)12-8-7-11-20(24)27(19)3/h4-6,9-10,13-14,18-21H,7-8,11-12,15-16H2,1-3H3/t18-,19-,20-,21+,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.55 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).