4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol

C27H29N3O — CID 14835769

IUPAC4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol
SMILESOc1ccc(/C=C/CN2CCN(C3c4ccccc4CCc4ncccc43)CC2)cc1
InChIInChI=1S/C27H29N3O/c31-23-12-9-21(10-13-23)5-4-16-29-17-19-30(20-18-29)27-24-7-2-1-6-22(24)11-14-26-25(27)8-3-15-28-26/h1-10,12-13,15,27,31H,11,14,16-20H2/b5-4+
InChIKeyFFGHSCGQNKBEFJ-SNAWJCMRSA-N
MW411.55 g/mol
LogP4.31
Rot. Bonds4

About 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol

4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol (PubChem CID 14835769) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol
PubChem CID14835769
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol
SMILESOc1ccc(/C=C/CN2CCN(C3c4ccccc4CCc4ncccc43)CC2)cc1
InChIInChI=1S/C27H29N3O/c31-23-12-9-21(10-13-23)5-4-16-29-17-19-30(20-18-29)27-24-7-2-1-6-22(24)11-14-26-25(27)8-3-15-28-26/h1-10,12-13,15,27,31H,11,14,16-20H2/b5-4+
InChIKeyFFGHSCGQNKBEFJ-SNAWJCMRSA-N
XLogP4.31
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol?
The IUPAC name of 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol (CID 14835769) is 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol?
The canonical SMILES for 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol is Oc1ccc(/C=C/CN2CCN(C3c4ccccc4CCc4ncccc43)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol?
The InChIKey is FFGHSCGQNKBEFJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H29N3O/c31-23-12-9-21(10-13-23)5-4-16-29-17-19-30(20-18-29)27-24-7-2-1-6-22(24)11-14-26-25(27)8-3-15-28-26/h1-10,12-13,15,27,31H,11,14,16-20H2/b5-4+.
What are the key properties of 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol?
4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol has a molecular weight of 411.55 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol is sourced from PubChem (CID 14835769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).