6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol

C34H46N2O — CID 118716770

IUPAC6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol
SMILESCCC(O)(CC)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
InChIInChI=1S/C34H46N2O/c1-3-34(37,4-2)19-9-18-32-30-17-11-21-35-20-10-14-27(33(30)35)23-36(32)24-31-28-15-7-5-12-25(28)22-26-13-6-8-16-29(26)31/h5-8,12-13,15-16,22,27,30,32-33,37H,3-4,9-11,14,17-21,23-24H2,1-2H3/t27-,30-,32-,33+/m1/s1
InChIKeyVBYVMCXELDLVRG-SXUFRNKASA-N
MW498.76 g/mol
LogP7.39
Rot. Bonds8

About 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol

6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol (PubChem CID 118716770) has the molecular formula C34H46N2O and a molecular weight of 498.76 g/mol. Its IUPAC name is 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol.

Molecular Properties

Compound Name6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol
PubChem CID118716770
Molecular FormulaC34H46N2O
Molecular Weight498.76 g/mol
Exact Mass498.36
IUPAC Name6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol
SMILESCCC(O)(CC)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
InChIInChI=1S/C34H46N2O/c1-3-34(37,4-2)19-9-18-32-30-17-11-21-35-20-10-14-27(33(30)35)23-36(32)24-31-28-15-7-5-12-25(28)22-26-13-6-8-16-29(26)31/h5-8,12-13,15-16,22,27,30,32-33,37H,3-4,9-11,14,17-21,23-24H2,1-2H3/t27-,30-,32-,33+/m1/s1
InChIKeyVBYVMCXELDLVRG-SXUFRNKASA-N
XLogP7.39
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 57.39
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 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol?
The IUPAC name of 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol (CID 118716770) is 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol.
What is the SMILES notation for 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol?
The canonical SMILES for 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol is CCC(O)(CC)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23.
What is the InChIKey of 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol?
The InChIKey is VBYVMCXELDLVRG-SXUFRNKASA-N. The full InChI is InChI=1S/C34H46N2O/c1-3-34(37,4-2)19-9-18-32-30-17-11-21-35-20-10-14-27(33(30)35)23-36(32)24-31-28-15-7-5-12-25(28)22-26-13-6-8-16-29(26)31/h5-8,12-13,15-16,22,27,30,32-33,37H,3-4,9-11,14,17-21,23-24H2,1-2H3/t27-,30-,32-,33+/m1/s1.
What are the key properties of 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol?
6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol has a molecular weight of 498.76 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-3-ethylhexan-3-ol is sourced from PubChem (CID 118716770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).