(1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C20H23N3O2 — CID 90742417

IUPAC(1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCN1CCN(c2ccc(-n3c(O)c4c(c3O)[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/h2-7,13-14,24-25H,8-12H2,1H3/t13-,14+
InChIKeyCACBRDRNUSERPQ-OKILXGFUSA-N
MW337.42 g/mol
LogP2.78
Rot. Bonds2

About (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90742417) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90742417
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCN1CCN(c2ccc(-n3c(O)c4c(c3O)[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/h2-7,13-14,24-25H,8-12H2,1H3/t13-,14+
InChIKeyCACBRDRNUSERPQ-OKILXGFUSA-N
XLogP2.78
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91039165
(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
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 123393275
N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 155913999
4-methoxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91247246
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
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CID 142618423
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90742417) is (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CN1CCN(c2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2)CC1.
What is the InChIKey of (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is CACBRDRNUSERPQ-OKILXGFUSA-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/h2-7,13-14,24-25H,8-12H2,1H3/t13-,14+.
What are the key properties of (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 337.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90742417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).