2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride

C27H32Cl3N3 — CID 70361738

IUPAC2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride
SMILESC(=Cc1ccccc1)CN1CCN(C2c3ccccc3CCc3ncccc32)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H29N3.3ClH/c1-2-8-22(9-3-1)10-7-17-29-18-20-30(21-19-29)27-24-12-5-4-11-23(24)14-15-26-25(27)13-6-16-28-26;;;/h1-13,16,27H,14-15,17-21H2;3*1H
InChIKeyNBOYZJSDMBIPJA-UHFFFAOYSA-N
MW504.93 g/mol
LogP5.87
Rot. Bonds4

About 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride

2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride (PubChem CID 70361738) has the molecular formula C27H32Cl3N3 and a molecular weight of 504.93 g/mol. Its IUPAC name is 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride.

Molecular Properties

Compound Name2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride
PubChem CID70361738
Molecular FormulaC27H32Cl3N3
Molecular Weight504.93 g/mol
Exact Mass503.17
IUPAC Name2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride
SMILESC(=Cc1ccccc1)CN1CCN(C2c3ccccc3CCc3ncccc32)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H29N3.3ClH/c1-2-8-22(9-3-1)10-7-17-29-18-20-30(21-19-29)27-24-12-5-4-11-23(24)14-15-26-25(27)13-6-16-28-26;;;/h1-13,16,27H,14-15,17-21H2;3*1H
InChIKeyNBOYZJSDMBIPJA-UHFFFAOYSA-N
XLogP5.87
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride with MolForge

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Related Compounds

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
1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
CID 54200816
2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 54376553
2-piperazin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 14835672
1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine
CID 15723912
1-[(E)-3-phenylprop-2-enyl]-4-(9H-xanthen-9-yl)piperazine
CID 15723913
1-(2,3-dihydro-1H-inden-2-yl)-4-(3-phenylprop-2-enyl)piperazine
CID 23940986
(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol
CID 11581107
2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42274845
1-[(E)-3-phenylprop-2-enyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44768199
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride?
The IUPAC name of 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride (CID 70361738) is 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride.
What is the SMILES notation for 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride?
The canonical SMILES for 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride is C(=Cc1ccccc1)CN1CCN(C2c3ccccc3CCc3ncccc32)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride?
The InChIKey is NBOYZJSDMBIPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3.3ClH/c1-2-8-22(9-3-1)10-7-17-29-18-20-30(21-19-29)27-24-12-5-4-11-23(24)14-15-26-25(27)13-6-16-28-26;;;/h1-13,16,27H,14-15,17-21H2;3*1H.
What are the key properties of 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride?
2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride has a molecular weight of 504.93 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride is sourced from PubChem (CID 70361738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).