(1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H23N3O5 — CID 124774549

IUPAC(1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H23N3O5/c25-11-12-2-1-7-22(10-12)16-6-5-15(9-17(16)24(28)29)23-20(26)18-13-3-4-14(8-13)19(18)21(23)27/h3-6,9,12-14,18-19,25H,1-2,7-8,10-11H2/t12-,13-,14-,18+,19+/m0/s1
InChIKeyCAIOFDJLVJGPHC-JCNUMZABSA-N
MW397.43 g/mol
LogP2.12
Rot. Bonds4

About (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124774549) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124774549
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H23N3O5/c25-11-12-2-1-7-22(10-12)16-6-5-15(9-17(16)24(28)29)23-20(26)18-13-3-4-14(8-13)19(18)21(23)27/h3-6,9,12-14,18-19,25H,1-2,7-8,10-11H2/t12-,13-,14-,18+,19+/m0/s1
InChIKeyCAIOFDJLVJGPHC-JCNUMZABSA-N
XLogP2.12
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5055959
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
CID 5056077
(1R,2R,6R,7R)-4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124772623
(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98612874
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]methanol
CID 62910419
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124774549) is (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CAIOFDJLVJGPHC-JCNUMZABSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-11-12-2-1-7-22(10-12)16-6-5-15(9-17(16)24(28)29)23-20(26)18-13-3-4-14(8-13)19(18)21(23)27/h3-6,9,12-14,18-19,25H,1-2,7-8,10-11H2/t12-,13-,14-,18+,19+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 397.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124774549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).