methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C31H38N2O2 — CID 118716675

IUPACmethyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
InChIInChI=1S/C31H38N2O2/c1-35-30(34)16-6-15-29-27-14-8-18-32-17-7-11-24(31(27)32)20-33(29)21-28-25-12-4-2-9-22(25)19-23-10-3-5-13-26(23)28/h2-5,9-10,12-13,19,24,27,29,31H,6-8,11,14-18,20-21H2,1H3/t24-,27-,29-,31+/m1/s1
InChIKeyWJZFMNPQSYXHNO-FXPGQOCSSA-N
MW470.66 g/mol
LogP6.01
Rot. Bonds6

About methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 118716675) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID118716675
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Namemethyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
InChIInChI=1S/C31H38N2O2/c1-35-30(34)16-6-15-29-27-14-8-18-32-17-7-11-24(31(27)32)20-33(29)21-28-25-12-4-2-9-22(25)19-23-10-3-5-13-26(23)28/h2-5,9-10,12-13,19,24,27,29,31H,6-8,11,14-18,20-21H2,1H3/t24-,27-,29-,31+/m1/s1
InChIKeyWJZFMNPQSYXHNO-FXPGQOCSSA-N
XLogP6.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 118716675) is methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23.
What is the InChIKey of methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is WJZFMNPQSYXHNO-FXPGQOCSSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-35-30(34)16-6-15-29-27-14-8-18-32-17-7-11-24(31(27)32)20-33(29)21-28-25-12-4-2-9-22(25)19-23-10-3-5-13-26(23)28/h2-5,9-10,12-13,19,24,27,29,31H,6-8,11,14-18,20-21H2,1H3/t24-,27-,29-,31+/m1/s1.
What are the key properties of methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 470.66 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 118716675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).