2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol

C29H34N4O3 — CID 10458128

IUPAC2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol
SMILESC/C(=C\c1ccccc1)CN1CCN(CC2ON=C3c4cc5ccn(CCO)c5cc4OCC32)CC1
InChIInChI=1S/C29H34N4O3/c1-21(15-22-5-3-2-4-6-22)18-31-9-11-32(12-10-31)19-28-25-20-35-27-17-26-23(7-8-33(26)13-14-34)16-24(27)29(25)30-36-28/h2-8,15-17,25,28,34H,9-14,18-20H2,1H3/b21-15+
InChIKeyJRBIFPYPMNZKEZ-RCCKNPSSSA-N
MW486.62 g/mol
LogP3.47
Rot. Bonds7

About 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol

2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol (PubChem CID 10458128) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol
PubChem CID10458128
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol
SMILESC/C(=C\c1ccccc1)CN1CCN(CC2ON=C3c4cc5ccn(CCO)c5cc4OCC32)CC1
InChIInChI=1S/C29H34N4O3/c1-21(15-22-5-3-2-4-6-22)18-31-9-11-32(12-10-31)19-28-25-20-35-27-17-26-23(7-8-33(26)13-14-34)16-24(27)29(25)30-36-28/h2-8,15-17,25,28,34H,9-14,18-20H2,1H3/b21-15+
InChIKeyJRBIFPYPMNZKEZ-RCCKNPSSSA-N
XLogP3.47
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(diphenylmethyl)piperazin-1-yl]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3858663
5-[2-[4-(1H-indol-5-ylmethyl)piperazin-1-yl]ethoxy]-2-methylquinoline
CID 10194297
(2S,3R,4S,5S,6R)-2-(3-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)-1-methyl-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11419680
US10654866, Example 8A
CID 146603236
US10654866, Example 8B
CID 146603261
2-[1-Methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide
CID 54767367
2-(9-Benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
CID 54767373
US10654866, Example 8
CID 146559740
{4-[(9-ethyl-9H-carbazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(3-pyridinyl)methanol
CID 45166307
2-[7-(Cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide
CID 60195197
1-(2-Methoxy-3-methylcarbazol-9-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 168273031
1-(4-Ethylpiperazin-1-yl)-3-(2-methoxy-3-methylcarbazol-9-yl)propan-2-ol
CID 168273138

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol?
The IUPAC name of 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol (CID 10458128) is 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol.
What is the SMILES notation for 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol?
The canonical SMILES for 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol is C/C(=C\c1ccccc1)CN1CCN(CC2ON=C3c4cc5ccn(CCO)c5cc4OCC32)CC1.
What is the InChIKey of 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol?
The InChIKey is JRBIFPYPMNZKEZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-21(15-22-5-3-2-4-6-22)18-31-9-11-32(12-10-31)19-28-25-20-35-27-17-26-23(7-8-33(26)13-14-34)16-24(27)29(25)30-36-28/h2-8,15-17,25,28,34H,9-14,18-20H2,1H3/b21-15+.
What are the key properties of 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol?
2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol has a molecular weight of 486.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol is sourced from PubChem (CID 10458128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).