1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

C27H29N3O6 — CID 45215778

IUPAC1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1CCCO1)C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1
InChIInChI=1S/C27H29N3O6/c31-25(28-14-19-3-2-12-34-19)18-8-10-29(11-9-18)21-5-1-4-20-24(21)27(33)30(26(20)32)15-17-6-7-22-23(13-17)36-16-35-22/h1,4-7,13,18-19H,2-3,8-12,14-16H2,(H,28,31)
InChIKeyVYRANIRFUPIWJV-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.72
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 45215778) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID45215778
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1CCCO1)C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1
InChIInChI=1S/C27H29N3O6/c31-25(28-14-19-3-2-12-34-19)18-8-10-29(11-9-18)21-5-1-4-20-24(21)27(33)30(26(20)32)15-17-6-7-22-23(13-17)36-16-35-22/h1,4-7,13,18-19H,2-3,8-12,14-16H2,(H,28,31)
InChIKeyVYRANIRFUPIWJV-UHFFFAOYSA-N
XLogP2.72
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45221320
(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 125161822
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 45189494
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 56859366
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
(3S)-1-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 42472503
N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262389
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
1-[(4-ethylphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 3148903
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 45215778) is 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is O=C(NCC1CCCO1)C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is VYRANIRFUPIWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c31-25(28-14-19-3-2-12-34-19)18-8-10-29(11-9-18)21-5-1-4-20-24(21)27(33)30(26(20)32)15-17-6-7-22-23(13-17)36-16-35-22/h1,4-7,13,18-19H,2-3,8-12,14-16H2,(H,28,31).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 45215778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).