N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate

C127H122BrN21O12 — CID 158395857

About N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate

N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate (PubChem CID 158395857) has the molecular formula C127H122BrN21O12 and a molecular weight of 2214.41 g/mol. Its IUPAC name is N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate
• PubChem CID: 158395857
• Molecular Formula: C127H122BrN21O12
• Molecular Weight: 2214.41 g/mol
• Exact Mass: 2211.88
• IUPAC Name: N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate
• SMILES: C.C.CC(=O)C1=C(c2ccccc2)CC(c2ccnc(N(C(C)=O)C(C)=O)n2)=C1.CC1=CC=C(C2=C(C(N)=O)C(N)=NC2)C1.COC(=O)c1ccc(-c2cncc3ccccc23)[nH]1.Cc1cc(-c2cnc3c(c2)CCC3)c(C)n1-c1cccc(O)c1.Cc1cc(-c2cnc3ccccc3n2)c(C)n1-c1ccccc1.Cc1ccc(C(=O)Nc2cc(-c3cc(C)n(-c4ccc(Br)cc4)c3C)[nH]n2)cc1.NC(=O)c1c(N)noc1-c1ccc(-c2ccccc2)[nH]1.O=C=O
• InChI: InChI=1S/C23H21BrN4O.C21H19N3O3.C20H17N3.C20H20N2O.C15H12N2O2.C14H12N4O2.C11H13N3O.CO2.2CH4/c1-14-4-6-17(7-5-14)23(29)25-22-13-21(26-27-22)20-12-15(2)28(16(20)3)19-10-8-18(24)9-11-19;1-13(25)18-11-17(12-19(18)16-7-5-4-6-8-16)20-9-10-22-21(23-20)24(14(2)26)15(3)27;1-14-12-17(15(2)23(14)16-8-4-3-5-9-16)20-13-21-18-10-6-7-11-19(18)22-20;1-13-9-19(16-10-15-5-3-8-20(15)21-12-16)14(2)22(13)17-6-4-7-18(23)11-17;1-19-15(18)14-7-6-13(17-14)12-9-16-8-10-4-2-3-5-11(10)12;15-13-11(14(16)19)12(20-18-13)10-7-6-9(17-10)8-4-2-1-3-5-8;1-6-2-3-7(4-6)8-5-14-10(12)9(8)11(13)15;2-1-3;;/h4-13H,1-3H3,(H2,25,26,27,29);4-11H,12H2,1-3H3;3-13H,1-2H3;4,6-7,9-12,23H,3,5,8H2,1-2H3;2-9,17H,1H3;1-7,17H,(H2,15,18)(H2,16,19);2-3H,4-5H2,1H3,(H2,12,14)(H2,13,15);;2*1H4
• InChIKey: GXNPKUZVUHRMCJ-UHFFFAOYSA-N
• XLogP: 24.21
• TPSA: 493.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.41
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate?

The IUPAC name of N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate (CID 158395857) is N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate?

The canonical SMILES for N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate is C.C.CC(=O)C1=C(c2ccccc2)CC(c2ccnc(N(C(C)=O)C(C)=O)n2)=C1.CC1=CC=C(C2=C(C(N)=O)C(N)=NC2)C1.COC(=O)c1ccc(-c2cncc3ccccc23)[nH]1.Cc1cc(-c2cnc3c(c2)CCC3)c(C)n1-c1cccc(O)c1.Cc1cc(-c2cnc3ccccc3n2)c(C)n1-c1ccccc1.Cc1ccc(C(=O)Nc2cc(-c3cc(C)n(-c4ccc(Br)cc4)c3C)[nH]n2)cc1.NC(=O)c1c(N)noc1-c1ccc(-c2ccccc2)[nH]1.O=C=O.

What is the InChIKey of N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate?

The InChIKey is GXNPKUZVUHRMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O.C21H19N3O3.C20H17N3.C20H20N2O.C15H12N2O2.C14H12N4O2.C11H13N3O.CO2.2CH4/c1-14-4-6-17(7-5-14)23(29)25-22-13-21(26-27-22)20-12-15(2)28(16(20)3)19-10-8-18(24)9-11-19;1-13(25)18-11-17(12-19(18)16-7-5-4-6-8-16)20-9-10-22-21(23-20)24(14(2)26)15(3)27;1-14-12-17(15(2)23(14)16-8-4-3-5-9-16)20-13-21-18-10-6-7-11-19(18)22-20;1-13-9-19(16-10-15-5-3-8-20(15)21-12-16)14(2)22(13)17-6-4-7-18(23)11-17;1-19-15(18)14-7-6-13(17-14)12-9-16-8-10-4-2-3-5-11(10)12;15-13-11(14(16)19)12(20-18-13)10-7-6-9(17-10)8-4-2-1-3-5-8;1-6-2-3-7(4-6)8-5-14-10(12)9(8)11(13)15;2-1-3;;/h4-13H,1-3H3,(H2,25,26,27,29);4-11H,12H2,1-3H3;3-13H,1-2H3;4,6-7,9-12,23H,3,5,8H2,1-2H3;2-9,17H,1H3;1-7,17H,(H2,15,18)(H2,16,19);2-3H,4-5H2,1H3,(H2,12,14)(H2,13,15);;2*1H4.

What are the key properties of N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate?

N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate has a molecular weight of 2214.41 g/mol, XLogP of 24.21, 19 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-N-[4-(3-acetyl-4-phenylcyclopenta-1,3-dien-1-yl)pyrimidin-2-yl]acetamide;5-amino-3-(4-methylcyclopenta-1,3-dien-1-yl)-2H-pyrrole-4-carboxamide;3-amino-5-(5-phenyl-1H-pyrrol-2-yl)-1,2-oxazole-4-carboxamide;N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]-4-methylbenzamide;carbon dioxide;3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-2,5-dimethylpyrrol-1-yl]phenol;2-(2,5-dimethyl-1-phenylpyrrol-3-yl)quinoxaline;methane;methyl 5-isoquinolin-4-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158395857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).