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

C27H31N3O6 — CID 125161822

IUPAC(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)C1
InChIInChI=1S/C27H31N3O6/c1-2-34-13-5-11-28-25(31)19-6-4-12-29(16-19)21-8-3-7-20-24(21)27(33)30(26(20)32)15-18-9-10-22-23(14-18)36-17-35-22/h3,7-10,14,19H,2,4-6,11-13,15-17H2,1H3,(H,28,31)/t19-/m0/s1
InChIKeyGOZIYOIIJIQYMZ-IBGZPJMESA-N
MW493.56 g/mol
LogP2.97
Rot. Bonds9

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

(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide (PubChem CID 125161822) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
PubChem CID125161822
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)C1
InChIInChI=1S/C27H31N3O6/c1-2-34-13-5-11-28-25(31)19-6-4-12-29(16-19)21-8-3-7-20-24(21)27(33)30(26(20)32)15-18-9-10-22-23(14-18)36-17-35-22/h3,7-10,14,19H,2,4-6,11-13,15-17H2,1H3,(H,28,31)/t19-/m0/s1
InChIKeyGOZIYOIIJIQYMZ-IBGZPJMESA-N
XLogP2.97
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-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

1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 45189494
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 45215778
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 125169409
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820
1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 45169200
2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45221320
N-(3-ethoxypropyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3309931
methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate
CID 45250226
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 26355845

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide (CID 125161822) is (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide is CCOCCCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)C1.
What is the InChIKey of (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide?
The InChIKey is GOZIYOIIJIQYMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N3O6/c1-2-34-13-5-11-28-25(31)19-6-4-12-29(16-19)21-8-3-7-20-24(21)27(33)30(26(20)32)15-18-9-10-22-23(14-18)36-17-35-22/h3,7-10,14,19H,2,4-6,11-13,15-17H2,1H3,(H,28,31)/t19-/m0/s1.
What are the key properties of (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide?
(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide is sourced from PubChem (CID 125161822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).