5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol

C32H42N2O — CID 118716769

IUPAC5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol
SMILESCC(C)(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
InChIInChI=1S/C32H42N2O/c1-32(2,35)17-7-16-30-28-15-9-19-33-18-8-12-25(31(28)33)21-34(30)22-29-26-13-5-3-10-23(26)20-24-11-4-6-14-27(24)29/h3-6,10-11,13-14,20,25,28,30-31,35H,7-9,12,15-19,21-22H2,1-2H3/t25-,28-,30-,31+/m1/s1
InChIKeyPCMMRMMJEFTVIK-DXJIOXPFSA-N
MW470.70 g/mol
LogP6.61
Rot. Bonds6

About 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol

5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol (PubChem CID 118716769) has the molecular formula C32H42N2O and a molecular weight of 470.70 g/mol. Its IUPAC name is 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol.

Molecular Properties

Compound Name5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol
PubChem CID118716769
Molecular FormulaC32H42N2O
Molecular Weight470.70 g/mol
Exact Mass470.33
IUPAC Name5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol
SMILESCC(C)(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
InChIInChI=1S/C32H42N2O/c1-32(2,35)17-7-16-30-28-15-9-19-33-18-8-12-25(31(28)33)21-34(30)22-29-26-13-5-3-10-23(26)20-24-11-4-6-14-27(24)29/h3-6,10-11,13-14,20,25,28,30-31,35H,7-9,12,15-19,21-22H2,1-2H3/t25-,28-,30-,31+/m1/s1
InChIKeyPCMMRMMJEFTVIK-DXJIOXPFSA-N
XLogP6.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol?
The IUPAC name of 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol (CID 118716769) is 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol.
What is the SMILES notation for 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol?
The canonical SMILES for 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol is CC(C)(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23.
What is the InChIKey of 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol?
The InChIKey is PCMMRMMJEFTVIK-DXJIOXPFSA-N. The full InChI is InChI=1S/C32H42N2O/c1-32(2,35)17-7-16-30-28-15-9-19-33-18-8-12-25(31(28)33)21-34(30)22-29-26-13-5-3-10-23(26)20-24-11-4-6-14-27(24)29/h3-6,10-11,13-14,20,25,28,30-31,35H,7-9,12,15-19,21-22H2,1-2H3/t25-,28-,30-,31+/m1/s1.
What are the key properties of 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol?
5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol has a molecular weight of 470.70 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-2-methylpentan-2-ol is sourced from PubChem (CID 118716769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).