(1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C27H34N2O2 — CID 58497692

IUPAC(1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H34N2O2/c1-26(2)24-16-21-22(10-7-11-23(21)30)27(26,3)13-15-29(24)25(31)20-12-14-28(18-20)17-19-8-5-4-6-9-19/h4-11,20,24,30H,12-18H2,1-3H3/t20?,24-,27+/m1/s1
InChIKeyGYSMIUJIRNPYBU-GSLKOEPASA-N
MW418.58 g/mol
LogP4.36
Rot. Bonds3

About (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

(1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58497692) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID58497692
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name(1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H34N2O2/c1-26(2)24-16-21-22(10-7-11-23(21)30)27(26,3)13-15-29(24)25(31)20-12-14-28(18-20)17-19-8-5-4-6-9-19/h4-11,20,24,30H,12-18H2,1-3H3/t20?,24-,27+/m1/s1
InChIKeyGYSMIUJIRNPYBU-GSLKOEPASA-N
XLogP4.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58497692) is (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is GYSMIUJIRNPYBU-GSLKOEPASA-N. The full InChI is InChI=1S/C27H34N2O2/c1-26(2)24-16-21-22(10-7-11-23(21)30)27(26,3)13-15-29(24)25(31)20-12-14-28(18-20)17-19-8-5-4-6-9-19/h4-11,20,24,30H,12-18H2,1-3H3/t20?,24-,27+/m1/s1.
What are the key properties of (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
(1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 418.58 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidin-3-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58497692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).