1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone

C24H32N4O — CID 110140665

IUPAC1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone
SMILESCN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1ccnc1
InChIInChI=1S/C24H32N4O/c1-24-15-20-19(14-18-8-4-3-5-9-18)26(2)21(24)10-6-7-11-22(24)28(20)23(29)16-27-13-12-25-17-27/h3-5,8-9,12-13,17,19-22H,6-7,10-11,14-16H2,1-2H3/t19-,20+,21-,22+,24-/m1/s1
InChIKeyAWJAOHUZPULHAX-CFKFVRPNSA-N
MW392.55 g/mol
LogP3.36
Rot. Bonds4

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

1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone (PubChem CID 110140665) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone
PubChem CID110140665
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone
SMILESCN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1ccnc1
InChIInChI=1S/C24H32N4O/c1-24-15-20-19(14-18-8-4-3-5-9-18)26(2)21(24)10-6-7-11-22(24)28(20)23(29)16-27-13-12-25-17-27/h3-5,8-9,12-13,17,19-22H,6-7,10-11,14-16H2,1-2H3/t19-,20+,21-,22+,24-/m1/s1
InChIKeyAWJAOHUZPULHAX-CFKFVRPNSA-N
XLogP3.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone (CID 110140665) is 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone is CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1ccnc1.
What is the InChIKey of 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone?
The InChIKey is AWJAOHUZPULHAX-CFKFVRPNSA-N. The full InChI is InChI=1S/C24H32N4O/c1-24-15-20-19(14-18-8-4-3-5-9-18)26(2)21(24)10-6-7-11-22(24)28(20)23(29)16-27-13-12-25-17-27/h3-5,8-9,12-13,17,19-22H,6-7,10-11,14-16H2,1-2H3/t19-,20+,21-,22+,24-/m1/s1.
What are the key properties of 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone?
1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone has a molecular weight of 392.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 110140665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).