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

C22H29N3O5 — CID 56668717

IUPAC4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]23
InChIInChI=1S/C22H29N3O5/c26-20(27)10-2-9-19-18-8-4-12-23-11-3-6-16(21(18)23)14-24(19)22(28)15-5-1-7-17(13-15)25(29)30/h1,5,7,13,16,18-19,21H,2-4,6,8-12,14H2,(H,26,27)/t16-,18+,19-,21-/m0/s1
InChIKeyBWAFRCKQFHTKLV-KRQVXIAISA-N
MW415.49 g/mol
LogP3.16
Rot. Bonds6

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

4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56668717) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56668717
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]23
InChIInChI=1S/C22H29N3O5/c26-20(27)10-2-9-19-18-8-4-12-23-11-3-6-16(21(18)23)14-24(19)22(28)15-5-1-7-17(13-15)25(29)30/h1,5,7,13,16,18-19,21H,2-4,6,8-12,14H2,(H,26,27)/t16-,18+,19-,21-/m0/s1
InChIKeyBWAFRCKQFHTKLV-KRQVXIAISA-N
XLogP3.16
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.16
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'}

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Related Compounds

2-Methyl-3-(3-nitrophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 4176101
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
4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56675575
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56681942
4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56682218
(1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 70694229
2-[(5R,6R,9S,13S)-7-[(4-nitrophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetic acid
CID 137638349
4-[(5R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86573356
(3R,4S)-3-(2-nitrophenyl)-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134913466
(1R,2S,9S)-11-(2-fluoro-5-nitrobenzoyl)-7,11-diazatricyclo[7.3.1.0(2),]tridecan-6-one
CID 172004203
3-nitro-10-oxo-6,6a,7,8,14,15-hexahydro-5H,10H-7,14-methanopyrido[1',2':5,6][1,5]diazocino[1,2-a]quinoline-6-carboxylic acid
CID 44667316
2-(4-Nitrobenzoyl)-2-azabicyclo[2.2.2]octane-5,6-dicarboxylic acid
CID 140070519

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6S,9S,13S)-7-(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-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56668717) is 4-[(5R,6S,9S,13S)-7-(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-(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-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is O=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]23.
What is the InChIKey of 4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is BWAFRCKQFHTKLV-KRQVXIAISA-N. The full InChI is InChI=1S/C22H29N3O5/c26-20(27)10-2-9-19-18-8-4-12-23-11-3-6-16(21(18)23)14-24(19)22(28)15-5-1-7-17(13-15)25(29)30/h1,5,7,13,16,18-19,21H,2-4,6,8-12,14H2,(H,26,27)/t16-,18+,19-,21-/m0/s1.
What are the key properties of 4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6S,9S,13S)-7-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.16, 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-(3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56668717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).