4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane

C35H49N5O3 — CID 171086229

About 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane

4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane (PubChem CID 171086229) has the molecular formula C35H49N5O3 and a molecular weight of 587.81 g/mol. Its IUPAC name is 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane
• PubChem CID: 171086229
• Molecular Formula: C35H49N5O3
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.38
• IUPAC Name: 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane
• SMILES: CC.COc1cc(-c2cc(C(=O)N(C)C)n(C)c2)cc(C(C)NC(=O)c2cc(N3CCN(CC4CC4)CC3)ccc2C)c1
• InChI: InChI=1S/C33H43N5O3.C2H6/c1-22-7-10-28(38-13-11-37(12-14-38)20-24-8-9-24)19-30(22)32(39)34-23(2)25-15-26(17-29(16-25)41-6)27-18-31(36(5)21-27)33(40)35(3)4;1-2/h7,10,15-19,21,23-24H,8-9,11-14,20H2,1-6H3,(H,34,39);1-2H3
• InChIKey: AEHKNJOCLOJKOU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane?

The IUPAC name of 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane (CID 171086229) is 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane.

What is the SMILES notation for 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane?

The canonical SMILES for 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane is CC.COc1cc(-c2cc(C(=O)N(C)C)n(C)c2)cc(C(C)NC(=O)c2cc(N3CCN(CC4CC4)CC3)ccc2C)c1.

What is the InChIKey of 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane?

The InChIKey is AEHKNJOCLOJKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3.C2H6/c1-22-7-10-28(38-13-11-37(12-14-38)20-24-8-9-24)19-30(22)32(39)34-23(2)25-15-26(17-29(16-25)41-6)27-18-31(36(5)21-27)33(40)35(3)4;1-2/h7,10,15-19,21,23-24H,8-9,11-14,20H2,1-6H3,(H,34,39);1-2H3.

What are the key properties of 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane?

4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane has a molecular weight of 587.81 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane is sourced from PubChem (CID 171086229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).