N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C29H39ClN2O3 — CID 58080656

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080656) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• PubChem CID: 58080656
• Molecular Formula: C29H39ClN2O3
• Molecular Weight: 499.10 g/mol
• Exact Mass: 498.26
• IUPAC Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• SMILES: CCc1c(C)cccc1CN1CCC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
• InChI: InChI=1S/C29H39ClN2O3/c1-5-25-21(4)8-6-9-23(25)18-31-11-10-24(19-31)29(33)32(16-20(2)3)17-22-14-26(30)28-27(15-22)34-12-7-13-35-28/h6,8-9,14-15,20,24H,5,7,10-13,16-19H2,1-4H3
• InChIKey: HPZQYQZCHLOZCA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.10
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080656) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CCc1c(C)cccc1CN1CCC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1.

What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The InChIKey is HPZQYQZCHLOZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-5-25-21(4)8-6-9-23(25)18-31-11-10-24(19-31)29(33)32(16-20(2)3)17-22-14-26(30)28-27(15-22)34-12-7-13-35-28/h6,8-9,14-15,20,24H,5,7,10-13,16-19H2,1-4H3.

What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 499.10 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).