(7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C23H29N3O3 — CID 54435997

IUPAC(7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)[C@H]2C=CC3C2)CC1
InChIInChI=1S/C23H29N3O3/c1-15-4-2-3-5-19(15)25-10-8-24(9-11-25)13-18(27)14-26-22(28)20-16-6-7-17(12-16)21(20)23(26)29/h2-7,16-18,27-29H,8-14H2,1H3/t16-,17?,18?/m0/s1
InChIKeyWKTHAEGQEBQEDR-AOCRQIFASA-N
MW395.50 g/mol
LogP2.53
Rot. Bonds5

About (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54435997) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54435997
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)[C@H]2C=CC3C2)CC1
InChIInChI=1S/C23H29N3O3/c1-15-4-2-3-5-19(15)25-10-8-24(9-11-25)13-18(27)14-26-22(28)20-16-6-7-17(12-16)21(20)23(26)29/h2-7,16-18,27-29H,8-14H2,1H3/t16-,17?,18?/m0/s1
InChIKeyWKTHAEGQEBQEDR-AOCRQIFASA-N
XLogP2.53
TPSA72.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54435997) is (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Cc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)[C@H]2C=CC3C2)CC1.
What is the InChIKey of (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is WKTHAEGQEBQEDR-AOCRQIFASA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-4-2-3-5-19(15)25-10-8-24(9-11-25)13-18(27)14-26-22(28)20-16-6-7-17(12-16)21(20)23(26)29/h2-7,16-18,27-29H,8-14H2,1H3/t16-,17?,18?/m0/s1.
What are the key properties of (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 395.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54435997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).