(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C22H28ClN3O3 — CID 54049540

IUPAC(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cccc(Cl)c3)CC1)[C@H]1CCC2C1
InChIInChI=1S/C22H28ClN3O3/c23-16-2-1-3-17(11-16)25-8-6-24(7-9-25)12-18(27)13-26-21(28)19-14-4-5-15(10-14)20(19)22(26)29/h1-3,11,14-15,18,27-29H,4-10,12-13H2/t14-,15?,18?/m0/s1
InChIKeyLRXRWPZLBZVDFI-SYJJWHGVSA-N
MW417.94 g/mol
LogP3.10
Rot. Bonds5

About (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 54049540) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID54049540
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cccc(Cl)c3)CC1)[C@H]1CCC2C1
InChIInChI=1S/C22H28ClN3O3/c23-16-2-1-3-17(11-16)25-8-6-24(7-9-25)12-18(27)13-26-21(28)19-14-4-5-15(10-14)20(19)22(26)29/h1-3,11,14-15,18,27-29H,4-10,12-13H2/t14-,15?,18?/m0/s1
InChIKeyLRXRWPZLBZVDFI-SYJJWHGVSA-N
XLogP3.10
TPSA72.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 54049540) is (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1CC(O)CN1CCN(c3cccc(Cl)c3)CC1)[C@H]1CCC2C1.
What is the InChIKey of (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is LRXRWPZLBZVDFI-SYJJWHGVSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c23-16-2-1-3-17(11-16)25-8-6-24(7-9-25)12-18(27)13-26-21(28)19-14-4-5-15(10-14)20(19)22(26)29/h1-3,11,14-15,18,27-29H,4-10,12-13H2/t14-,15?,18?/m0/s1.
What are the key properties of (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 417.94 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 54049540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).