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

C23H32N2O3 — CID 56682217

IUPAC4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cc1
InChIInChI=1S/C23H32N2O3/c1-16-9-11-17(12-10-16)23(28)25-15-18-5-3-13-24-14-4-6-19(22(18)24)20(25)7-2-8-21(26)27/h9-12,18-20,22H,2-8,13-15H2,1H3,(H,26,27)/t18-,19+,20-,22-/m0/s1
InChIKeyCHEWSSZPFNZVQM-IIZPIQPGSA-N
MW384.52 g/mol
LogP3.56
Rot. Bonds5

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

4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56682217) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56682217
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cc1
InChIInChI=1S/C23H32N2O3/c1-16-9-11-17(12-10-16)23(28)25-15-18-5-3-13-24-14-4-6-19(22(18)24)20(25)7-2-8-21(26)27/h9-12,18-20,22H,2-8,13-15H2,1H3,(H,26,27)/t18-,19+,20-,22-/m0/s1
InChIKeyCHEWSSZPFNZVQM-IIZPIQPGSA-N
XLogP3.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.56
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-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56682217) is 4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-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-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is Cc1ccc(C(=O)N2C[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-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is CHEWSSZPFNZVQM-IIZPIQPGSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16-9-11-17(12-10-16)23(28)25-15-18-5-3-13-24-14-4-6-19(22(18)24)20(25)7-2-8-21(26)27/h9-12,18-20,22H,2-8,13-15H2,1H3,(H,26,27)/t18-,19+,20-,22-/m0/s1.
What are the key properties of 4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 384.52 g/mol, XLogP of 3.56, 5 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-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56682217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).