[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H40N4O4 — CID 20624883

IUPAC[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCN1C(=O)c2ccccc2C1=O)Cc1cccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C38H40N4O4/c1-40(21-10-22-42-36(43)33-16-5-6-17-34(33)37(42)44)26-28-11-9-12-29(25-28)27-41-23-19-31(20-24-41)46-38(45)39-35-18-8-7-15-32(35)30-13-3-2-4-14-30/h2-9,11-18,25,31H,10,19-24,26-27H2,1H3,(H,39,45)
InChIKeyYVROUMWSXTWGOD-UHFFFAOYSA-N
MW616.76 g/mol
LogP6.68
Rot. Bonds11

About [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 20624883) has the molecular formula C38H40N4O4 and a molecular weight of 616.76 g/mol. Its IUPAC name is [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID20624883
Molecular FormulaC38H40N4O4
Molecular Weight616.76 g/mol
Exact Mass616.30
IUPAC Name[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCN1C(=O)c2ccccc2C1=O)Cc1cccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
InChIInChI=1S/C38H40N4O4/c1-40(21-10-22-42-36(43)33-16-5-6-17-34(33)37(42)44)26-28-11-9-12-29(25-28)27-41-23-19-31(20-24-41)46-38(45)39-35-18-8-7-15-32(35)30-13-3-2-4-14-30/h2-9,11-18,25,31H,10,19-24,26-27H2,1H3,(H,39,45)
InChIKeyYVROUMWSXTWGOD-UHFFFAOYSA-N
XLogP6.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate 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 [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 20624883) is [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCN1C(=O)c2ccccc2C1=O)Cc1cccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.
What is the InChIKey of [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is YVROUMWSXTWGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-40(21-10-22-42-36(43)33-16-5-6-17-34(33)37(42)44)26-28-11-9-12-29(25-28)27-41-23-19-31(20-24-41)46-38(45)39-35-18-8-7-15-32(35)30-13-3-2-4-14-30/h2-9,11-18,25,31H,10,19-24,26-27H2,1H3,(H,39,45).
What are the key properties of [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 616.76 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 20624883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).