2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol

C40H36N2O2 — CID 138614688

IUPAC2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccccc6c4O3)-c3ccccc3C53CC3)cc2)CC1
InChIInChI=1S/C40H36N2O2/c43-27-26-41-22-24-42(25-23-41)30-16-14-29(15-17-30)40(28-8-2-1-3-9-28)19-18-34-37-36(31-10-4-5-11-32(31)38(34)44-40)33-12-6-7-13-35(33)39(37)20-21-39/h1-19,43H,20-27H2
InChIKeyMJTLQZUTEZXITJ-UHFFFAOYSA-N
MW576.74 g/mol
LogP7.36
Rot. Bonds5

About 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol

2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol (PubChem CID 138614688) has the molecular formula C40H36N2O2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol
PubChem CID138614688
Molecular FormulaC40H36N2O2
Molecular Weight576.74 g/mol
Exact Mass576.28
IUPAC Name2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccccc6c4O3)-c3ccccc3C53CC3)cc2)CC1
InChIInChI=1S/C40H36N2O2/c43-27-26-41-22-24-42(25-23-41)30-16-14-29(15-17-30)40(28-8-2-1-3-9-28)19-18-34-37-36(31-10-4-5-11-32(31)38(34)44-40)33-12-6-7-13-35(33)39(37)20-21-39/h1-19,43H,20-27H2
InChIKeyMJTLQZUTEZXITJ-UHFFFAOYSA-N
XLogP7.36
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol (CID 138614688) is 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol is OCCN1CCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccccc6c4O3)-c3ccccc3C53CC3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol?
The InChIKey is MJTLQZUTEZXITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O2/c43-27-26-41-22-24-42(25-23-41)30-16-14-29(15-17-30)40(28-8-2-1-3-9-28)19-18-34-37-36(31-10-4-5-11-32(31)38(34)44-40)33-12-6-7-13-35(33)39(37)20-21-39/h1-19,43H,20-27H2.
What are the key properties of 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol?
2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol has a molecular weight of 576.74 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 138614688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).