methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate

C33H32N4O5 — CID 163818211

IUPACmethyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C(=O)c3ccc(NC(=O)c4ccc(N5CCC(C)CC5)cc4)cc3)cc2)[nH]1
InChIInChI=1S/C33H32N4O5/c1-21-17-19-37(20-18-21)27-13-7-24(8-14-27)31(39)34-25-9-3-22(4-10-25)30(38)23-5-11-26(12-6-23)35-32(40)28-15-16-29(36-28)33(41)42-2/h3-16,21,36H,17-20H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyNTDJMZBYKIXWLP-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.77
Rot. Bonds8

About methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate

methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 163818211) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID163818211
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Namemethyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C(=O)c3ccc(NC(=O)c4ccc(N5CCC(C)CC5)cc4)cc3)cc2)[nH]1
InChIInChI=1S/C33H32N4O5/c1-21-17-19-37(20-18-21)27-13-7-24(8-14-27)31(39)34-25-9-3-22(4-10-25)30(38)23-5-11-26(12-6-23)35-32(40)28-15-16-29(36-28)33(41)42-2/h3-16,21,36H,17-20H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyNTDJMZBYKIXWLP-UHFFFAOYSA-N
XLogP5.77
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 110691023
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
N-[4-(4-methylpiperidin-1-yl)phenyl]thiophene-3-carboxamide
CID 9303445
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 110342164
1-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrazole-4-carboxamide
CID 9303499
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N'-(4-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108987256
N-[4-(4-methylpiperidin-1-yl)phenyl]-1,3-benzoxazole-6-carboxamide
CID 110862309
N-[4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]benzoyl]phenyl]-1H-pyrazole-4-carboxamide
CID 67113232
N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 163818211) is methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(C(=O)c3ccc(NC(=O)c4ccc(N5CCC(C)CC5)cc4)cc3)cc2)[nH]1.
What is the InChIKey of methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NTDJMZBYKIXWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-21-17-19-37(20-18-21)27-13-7-24(8-14-27)31(39)34-25-9-3-22(4-10-25)30(38)23-5-11-26(12-6-23)35-32(40)28-15-16-29(36-28)33(41)42-2/h3-16,21,36H,17-20H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[4-[[4-(4-methylpiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 163818211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).