4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C23H31N3O5 — CID 56661818

IUPAC4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1c(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H31N3O5/c1-15-17(7-2-9-19(15)26(30)31)23(29)25-14-16-6-4-12-24-13-5-8-18(22(16)24)20(25)10-3-11-21(27)28/h2,7,9,16,18,20,22H,3-6,8,10-14H2,1H3,(H,27,28)/t16-,18+,20-,22-/m0/s1
InChIKeyNKGWCLAJFVGETB-UPSSIMKTSA-N
MW429.52 g/mol
LogP3.47
Rot. Bonds6

About 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56661818) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56661818
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1c(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H31N3O5/c1-15-17(7-2-9-19(15)26(30)31)23(29)25-14-16-6-4-12-24-13-5-8-18(22(16)24)20(25)10-3-11-21(27)28/h2,7,9,16,18,20,22H,3-6,8,10-14H2,1H3,(H,27,28)/t16-,18+,20-,22-/m0/s1
InChIKeyNKGWCLAJFVGETB-UPSSIMKTSA-N
XLogP3.47
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56661818) is 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-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-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is Cc1c(C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@@H]2CCCC(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is NKGWCLAJFVGETB-UPSSIMKTSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-17(7-2-9-19(15)26(30)31)23(29)25-14-16-6-4-12-24-13-5-8-18(22(16)24)20(25)10-3-11-21(27)28/h2,7,9,16,18,20,22H,3-6,8,10-14H2,1H3,(H,27,28)/t16-,18+,20-,22-/m0/s1.
What are the key properties of 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6S,9S,13S)-7-(2-methyl-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56661818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).