2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C24H25N7O3 — CID 30937984

IUPAC2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H25N7O3/c1-17-6-8-18(9-7-17)31-21(25-26-27-31)16-28-12-14-29(15-13-28)22(32)10-11-30-23(33)19-4-2-3-5-20(19)24(30)34/h2-9H,10-16H2,1H3
InChIKeyNGYLKDCXBALOOL-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.30
Rot. Bonds6

About 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 30937984) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID30937984
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H25N7O3/c1-17-6-8-18(9-7-17)31-21(25-26-27-31)16-28-12-14-29(15-13-28)22(32)10-11-30-23(33)19-4-2-3-5-20(19)24(30)34/h2-9H,10-16H2,1H3
InChIKeyNGYLKDCXBALOOL-UHFFFAOYSA-N
XLogP1.30
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961401
(Z)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 30858109
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 30936482
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937794
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476
1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858106
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 30937984) is 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is Cc1ccc(-n2nnnc2CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is NGYLKDCXBALOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-17-6-8-18(9-7-17)31-21(25-26-27-31)16-28-12-14-29(15-13-28)22(32)10-11-30-23(33)19-4-2-3-5-20(19)24(30)34/h2-9H,10-16H2,1H3.
What are the key properties of 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 459.51 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 30937984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).