1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C30H31N5O3 — CID 172611203

IUPAC1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C30H31N5O3/c36-27-13-14-34(30(38)31-27)35-21-25-19-22(11-12-26(25)29(35)37)20-32-15-17-33(18-16-32)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,28H,13-18,20-21H2,(H,31,36,38)
InChIKeyMKXAZPNXPMJPJS-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.41
Rot. Bonds6

About 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172611203) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
PubChem CID172611203
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C30H31N5O3/c36-27-13-14-34(30(38)31-27)35-21-25-19-22(11-12-26(25)29(35)37)20-32-15-17-33(18-16-32)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,28H,13-18,20-21H2,(H,31,36,38)
InChIKeyMKXAZPNXPMJPJS-UHFFFAOYSA-N
XLogP3.41
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610918
1-[3-oxo-6-[[4-(N-phenylanilino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611039
3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829305
1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611128
1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611416
1-[6-[[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610943
1-[6-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611352
1-[6-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610774
1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611100
5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611413
1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611198
1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611221

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172611203) is 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is MKXAZPNXPMJPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c36-27-13-14-34(30(38)31-27)35-21-25-19-22(11-12-26(25)29(35)37)20-32-15-17-33(18-16-32)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,28H,13-18,20-21H2,(H,31,36,38).
What are the key properties of 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 509.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172611203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).