[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H41N5O4 — CID 145281904

About [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 145281904) has the molecular formula C38H41N5O4 and a molecular weight of 631.78 g/mol. Its IUPAC name is [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 145281904
• Molecular Formula: C38H41N5O4
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.32
• IUPAC Name: [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2Cc3ccc(C(N)=O)cc3C2)cc1
• InChI: InChI=1S/C38H41N5O4/c1-41(37(45)29-13-11-27(12-14-29)24-43-25-31-16-15-30(36(39)44)23-32(31)26-43)21-22-42-19-17-33(18-20-42)47-38(46)40-35-10-6-5-9-34(35)28-7-3-2-4-8-28/h2-16,23,33H,17-22,24-26H2,1H3,(H2,39,44)(H,40,46)
• InChIKey: DHXWWLNJZOZSPW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 145281904) is [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2Cc3ccc(C(N)=O)cc3C2)cc1.

What is the InChIKey of [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is DHXWWLNJZOZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O4/c1-41(37(45)29-13-11-27(12-14-29)24-43-25-31-16-15-30(36(39)44)23-32(31)26-43)21-22-42-19-17-33(18-20-42)47-38(46)40-35-10-6-5-9-34(35)28-7-3-2-4-8-28/h2-16,23,33H,17-22,24-26H2,1H3,(H2,39,44)(H,40,46).

What are the key properties of [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 631.78 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 145281904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).