[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone

C28H31N3O — CID 129454021

IUPAC[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone
SMILESC[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1nccc2ccccc12
InChIInChI=1S/C28H31N3O/c1-28-18-23-22(17-19-9-3-2-4-10-19)30-24(28)13-7-8-14-25(28)31(23)27(32)26-21-12-6-5-11-20(21)15-16-29-26/h2-6,9-12,15-16,22-25,30H,7-8,13-14,17-18H2,1H3/t22-,23+,24-,25+,28-/m1/s1
InChIKeyCNFICXVSMRJBBD-KAUKRTNFSA-N
MW425.58 g/mol
LogP4.98
Rot. Bonds3

About [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone

[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone (PubChem CID 129454021) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone
PubChem CID129454021
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone
SMILESC[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1nccc2ccccc12
InChIInChI=1S/C28H31N3O/c1-28-18-23-22(17-19-9-3-2-4-10-19)30-24(28)13-7-8-14-25(28)31(23)27(32)26-21-12-6-5-11-20(21)15-16-29-26/h2-6,9-12,15-16,22-25,30H,7-8,13-14,17-18H2,1H3/t22-,23+,24-,25+,28-/m1/s1
InChIKeyCNFICXVSMRJBBD-KAUKRTNFSA-N
XLogP4.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone (CID 129454021) is [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone is C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1nccc2ccccc12.
What is the InChIKey of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone?
The InChIKey is CNFICXVSMRJBBD-KAUKRTNFSA-N. The full InChI is InChI=1S/C28H31N3O/c1-28-18-23-22(17-19-9-3-2-4-10-19)30-24(28)13-7-8-14-25(28)31(23)27(32)26-21-12-6-5-11-20(21)15-16-29-26/h2-6,9-12,15-16,22-25,30H,7-8,13-14,17-18H2,1H3/t22-,23+,24-,25+,28-/m1/s1.
What are the key properties of [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone?
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone has a molecular weight of 425.58 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 129454021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).