4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C23H34N2O2 — CID 56665269

IUPAC4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1ccc(CN2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cc1
InChIInChI=1S/C23H34N2O2/c1-17-9-11-18(12-10-17)15-25-16-19-5-3-13-24-14-4-6-20(23(19)24)21(25)7-2-8-22(26)27/h9-12,19-21,23H,2-8,13-16H2,1H3,(H,26,27)/t19-,20+,21-,23-/m0/s1
InChIKeyATBWUGYOGQNNNN-KGSLCBSSSA-N
MW370.54 g/mol
LogP3.92
Rot. Bonds6

About 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56665269) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56665269
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1ccc(CN2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cc1
InChIInChI=1S/C23H34N2O2/c1-17-9-11-18(12-10-17)15-25-16-19-5-3-13-24-14-4-6-20(23(19)24)21(25)7-2-8-22(26)27/h9-12,19-21,23H,2-8,13-16H2,1H3,(H,26,27)/t19-,20+,21-,23-/m0/s1
InChIKeyATBWUGYOGQNNNN-KGSLCBSSSA-N
XLogP3.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56665269) is 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is Cc1ccc(CN2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cc1.
What is the InChIKey of 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is ATBWUGYOGQNNNN-KGSLCBSSSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-17-9-11-18(12-10-17)15-25-16-19-5-3-13-24-14-4-6-20(23(19)24)21(25)7-2-8-22(26)27/h9-12,19-21,23H,2-8,13-16H2,1H3,(H,26,27)/t19-,20+,21-,23-/m0/s1.
What are the key properties of 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 370.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56665269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).