4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde

C27H30N2O4 — CID 86623578

IUPAC4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C=O)cc1C=O
InChIInChI=1S/C27H30N2O4/c1-3-18(4-2)25-26(32)28-24(22-12-19-7-5-6-8-20(19)13-22)27(33)29(25)14-21-10-9-17(15-30)11-23(21)16-31/h5-11,15-16,18,22,24-25H,3-4,12-14H2,1-2H3,(H,28,32)/t24-,25-/m1/s1
InChIKeyASEMPZGOGVATHK-JWQCQUIFSA-N
MW446.55 g/mol
LogP3.36
Rot. Bonds8

About 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde

4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde (PubChem CID 86623578) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde
PubChem CID86623578
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C=O)cc1C=O
InChIInChI=1S/C27H30N2O4/c1-3-18(4-2)25-26(32)28-24(22-12-19-7-5-6-8-20(19)13-22)27(33)29(25)14-21-10-9-17(15-30)11-23(21)16-31/h5-11,15-16,18,22,24-25H,3-4,12-14H2,1-2H3,(H,28,32)/t24-,25-/m1/s1
InChIKeyASEMPZGOGVATHK-JWQCQUIFSA-N
XLogP3.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde with MolForge

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Related Compounds

Nvp-dky709
CID 137519326
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 157049311
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
CID 11590596
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methylacetamide
CID 11662784
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]naphthalene-2-carboxamide
CID 24819765
(2R)-2-(4-fluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N-isopropylethanamide
CID 11569194
(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 11612607
CID 11663715
CID 11663715
4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide
CID 25218271

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde?
The IUPAC name of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde (CID 86623578) is 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C=O)cc1C=O.
What is the InChIKey of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde?
The InChIKey is ASEMPZGOGVATHK-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-18(4-2)25-26(32)28-24(22-12-19-7-5-6-8-20(19)13-22)27(33)29(25)14-21-10-9-17(15-30)11-23(21)16-31/h5-11,15-16,18,22,24-25H,3-4,12-14H2,1-2H3,(H,28,32)/t24-,25-/m1/s1.
What are the key properties of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde?
4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde has a molecular weight of 446.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 86623578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).