2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone

C26H32N4O — CID 70905564

IUPAC2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone
SMILESCC1Cc2cc3c(cc2N1C(=O)CN1CCN(Cc2ccccc2)CC1)N1CCC3C1
InChIInChI=1S/C26H32N4O/c1-19-13-22-14-23-21-7-8-29(17-21)25(23)15-24(22)30(19)26(31)18-28-11-9-27(10-12-28)16-20-5-3-2-4-6-20/h2-6,14-15,19,21H,7-13,16-18H2,1H3
InChIKeyWOEBDGBLMFCRHI-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.09
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone

2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone (PubChem CID 70905564) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone
PubChem CID70905564
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone
SMILESCC1Cc2cc3c(cc2N1C(=O)CN1CCN(Cc2ccccc2)CC1)N1CCC3C1
InChIInChI=1S/C26H32N4O/c1-19-13-22-14-23-21-7-8-29(17-21)25(23)15-24(22)30(19)26(31)18-28-11-9-27(10-12-28)16-20-5-3-2-4-6-20/h2-6,14-15,19,21H,7-13,16-18H2,1H3
InChIKeyWOEBDGBLMFCRHI-UHFFFAOYSA-N
XLogP3.09
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone with MolForge

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Related Compounds

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5296275
1-(6-methoxy-2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 70905569
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51632378
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone
CID 124689394
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8690886
1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 46505144
2-(3-aminopyrrolidin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 62068343
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 22629627
2-(4-chlorophenyl)-1-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 112829151
4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
CID 30641376

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone (CID 70905564) is 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone is CC1Cc2cc3c(cc2N1C(=O)CN1CCN(Cc2ccccc2)CC1)N1CCC3C1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone?
The InChIKey is WOEBDGBLMFCRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-19-13-22-14-23-21-7-8-29(17-21)25(23)15-24(22)30(19)26(31)18-28-11-9-27(10-12-28)16-20-5-3-2-4-6-20/h2-6,14-15,19,21H,7-13,16-18H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone?
2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone has a molecular weight of 416.57 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(6-methyl-1,5-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8-trien-5-yl)ethanone is sourced from PubChem (CID 70905564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).