N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide

C36H36N6O4 — CID 71040952

IUPACN-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(N(C(=O)c2cccn2C)c2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1
InChIInChI=1S/C36H36N6O4/c1-39-21-3-5-32(39)35(45)38-27-11-17-30(18-12-27)42(36(46)33-6-4-22-40(33)2)29-15-9-26(10-16-29)37-34(44)25-7-13-28(14-8-25)41-23-19-31(43)20-24-41/h3-18,21-22,31,43H,19-20,23-24H2,1-2H3,(H,37,44)(H,38,45)
InChIKeyNZJXHWCZTKGZGK-UHFFFAOYSA-N
MW616.72 g/mol
LogP5.81
Rot. Bonds8

About N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide

N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 71040952) has the molecular formula C36H36N6O4 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID71040952
Molecular FormulaC36H36N6O4
Molecular Weight616.72 g/mol
Exact Mass616.28
IUPAC NameN-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(N(C(=O)c2cccn2C)c2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1
InChIInChI=1S/C36H36N6O4/c1-39-21-3-5-32(39)35(45)38-27-11-17-30(18-12-27)42(36(46)33-6-4-22-40(33)2)29-15-9-26(10-16-29)37-34(44)25-7-13-28(14-8-25)41-23-19-31(43)20-24-41/h3-18,21-22,31,43H,19-20,23-24H2,1-2H3,(H,37,44)(H,38,45)
InChIKeyNZJXHWCZTKGZGK-UHFFFAOYSA-N
XLogP5.81
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
CID 67113193
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
1-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]pyrrole-2-carboxamide
CID 175279921
N-ethyl-N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-2-carboxamide
CID 123203777
N-(3H-benzimidazol-5-yl)-4-[[4-(dimethylamino)benzoyl]amino]-N-[4-(4-hydroxypiperidin-1-yl)phenyl]benzamide
CID 67113453
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67114265
N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
CID 71009266
N-[4-(4-aminoanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67112995
1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide
CID 78875733
N-[3-fluoro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 67113275
N-[4-(4-hydroxypiperidin-1-yl)phenyl]acetamide
CID 57253854
N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67114493

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide (CID 71040952) is N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1ccc(N(C(=O)c2cccn2C)c2ccc(NC(=O)c3ccc(N4CCC(O)CC4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is NZJXHWCZTKGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4/c1-39-21-3-5-32(39)35(45)38-27-11-17-30(18-12-27)42(36(46)33-6-4-22-40(33)2)29-15-9-26(10-16-29)37-34(44)25-7-13-28(14-8-25)41-23-19-31(43)20-24-41/h3-18,21-22,31,43H,19-20,23-24H2,1-2H3,(H,37,44)(H,38,45).
What are the key properties of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide?
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 616.72 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71040952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).