N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

C24H29N3O5 — CID 5309324

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C24H29N3O5/c28-22-20(21(23(22)29)27-9-1-2-10-27)25-12-15-3-6-17(7-4-15)24(30)26-13-16-5-8-18-19(11-16)32-14-31-18/h5,8,11,15,17,25H,1-4,6-7,9-10,12-14H2,(H,26,30)
InChIKeyOWKGIWIYVARAED-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.15
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 5309324) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
PubChem CID5309324
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C24H29N3O5/c28-22-20(21(23(22)29)27-9-1-2-10-27)25-12-15-3-6-17(7-4-15)24(30)26-13-16-5-8-18-19(11-16)32-14-31-18/h5,8,11,15,17,25H,1-4,6-7,9-10,12-14H2,(H,26,30)
InChIKeyOWKGIWIYVARAED-UHFFFAOYSA-N
XLogP2.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 5309324) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is OWKGIWIYVARAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c28-22-20(21(23(22)29)27-9-1-2-10-27)25-12-15-3-6-17(7-4-15)24(30)26-13-16-5-8-18-19(11-16)32-14-31-18/h5,8,11,15,17,25H,1-4,6-7,9-10,12-14H2,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5309324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).