[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C28H38N4O2 — CID 110075328

IUPAC[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCN1[C@@H]2CCNc3ccccc3CN(C(=O)c3ccccc3OCCN3CCCC3)C[C@H]1CC2
InChIInChI=1S/C28H38N4O2/c1-30-23-12-13-24(30)21-32(20-22-8-2-4-10-26(22)29-15-14-23)28(33)25-9-3-5-11-27(25)34-19-18-31-16-6-7-17-31/h2-5,8-11,23-24,29H,6-7,12-21H2,1H3/t23-,24+/m0/s1
InChIKeyMFELRPLJPAJKKX-BJKOFHAPSA-N
MW462.64 g/mol
LogP4.08
Rot. Bonds5

About [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 110075328) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID110075328
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCN1[C@@H]2CCNc3ccccc3CN(C(=O)c3ccccc3OCCN3CCCC3)C[C@H]1CC2
InChIInChI=1S/C28H38N4O2/c1-30-23-12-13-24(30)21-32(20-22-8-2-4-10-26(22)29-15-14-23)28(33)25-9-3-5-11-27(25)34-19-18-31-16-6-7-17-31/h2-5,8-11,23-24,29H,6-7,12-21H2,1H3/t23-,24+/m0/s1
InChIKeyMFELRPLJPAJKKX-BJKOFHAPSA-N
XLogP4.08
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 110075328) is [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is CN1[C@@H]2CCNc3ccccc3CN(C(=O)c3ccccc3OCCN3CCCC3)C[C@H]1CC2.
What is the InChIKey of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is MFELRPLJPAJKKX-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-30-23-12-13-24(30)21-32(20-22-8-2-4-10-26(22)29-15-14-23)28(33)25-9-3-5-11-27(25)34-19-18-31-16-6-7-17-31/h2-5,8-11,23-24,29H,6-7,12-21H2,1H3/t23-,24+/m0/s1.
What are the key properties of [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 462.64 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 110075328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).