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

C20H23N3O2 — CID 69106540

IUPAC(1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1CCN(c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)CC1
InChIInChI=1S/C20H23N3O2/c1-21-8-10-22(11-9-21)15-4-6-16(7-5-15)23-19(24)17-13-2-3-14(12-13)18(17)20(23)25/h2-7,13-14,17-18H,8-12H2,1H3/t13-,14+,17-,18+
InChIKeyBLTMCFHIZZHHNB-MHGIMSBQSA-N
MW337.42 g/mol
LogP1.75
Rot. Bonds2

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

(1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 69106540) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID69106540
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1CCN(c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)CC1
InChIInChI=1S/C20H23N3O2/c1-21-8-10-22(11-9-21)15-4-6-16(7-5-15)23-19(24)17-13-2-3-14(12-13)18(17)20(23)25/h2-7,13-14,17-18H,8-12H2,1H3/t13-,14+,17-,18+
InChIKeyBLTMCFHIZZHHNB-MHGIMSBQSA-N
XLogP1.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 69106540) is (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CN1CCN(c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)CC1.
What is the InChIKey of (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BLTMCFHIZZHHNB-MHGIMSBQSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-21-8-10-22(11-9-21)15-4-6-16(7-5-15)23-19(24)17-13-2-3-14(12-13)18(17)20(23)25/h2-7,13-14,17-18H,8-12H2,1H3/t13-,14+,17-,18+.
What are the key properties of (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 337.42 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 69106540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).