[4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C40H47N3O6 — CID 71588417

IUPAC[4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc(-c2ccc3c(c2)OCO3)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C40H47N3O6/c1-2-20-43(39(45)47-26-29-12-14-30(15-13-29)32-16-17-36-37(23-32)49-28-48-36)35-18-21-41(22-19-35)24-34-25-42(38(44)31-8-6-7-9-31)27-40(34,46)33-10-4-3-5-11-33/h2-5,10-17,23,31,34-35,46H,1,6-9,18-22,24-28H2/t34-,40-/m0/s1
InChIKeyRXEXQWHPLXGITM-OMGNGIFRSA-N
MW665.83 g/mol
LogP6.21
Rot. Bonds10

About [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

[4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 71588417) has the molecular formula C40H47N3O6 and a molecular weight of 665.83 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID71588417
Molecular FormulaC40H47N3O6
Molecular Weight665.83 g/mol
Exact Mass665.35
IUPAC Name[4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc(-c2ccc3c(c2)OCO3)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C40H47N3O6/c1-2-20-43(39(45)47-26-29-12-14-30(15-13-29)32-16-17-36-37(23-32)49-28-48-36)35-18-21-41(22-19-35)24-34-25-42(38(44)31-8-6-7-9-31)27-40(34,46)33-10-4-3-5-11-33/h2-5,10-17,23,31,34-35,46H,1,6-9,18-22,24-28H2/t34-,40-/m0/s1
InChIKeyRXEXQWHPLXGITM-OMGNGIFRSA-N
XLogP6.21
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate 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 [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 71588417) is [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc(-c2ccc3c(c2)OCO3)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is RXEXQWHPLXGITM-OMGNGIFRSA-N. The full InChI is InChI=1S/C40H47N3O6/c1-2-20-43(39(45)47-26-29-12-14-30(15-13-29)32-16-17-36-37(23-32)49-28-48-36)35-18-21-41(22-19-35)24-34-25-42(38(44)31-8-6-7-9-31)27-40(34,46)33-10-4-3-5-11-33/h2-5,10-17,23,31,34-35,46H,1,6-9,18-22,24-28H2/t34-,40-/m0/s1.
What are the key properties of [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
[4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 665.83 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)phenyl]methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 71588417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).