1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one

C57H78N12O8 — CID 168901657

About 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one

1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one (PubChem CID 168901657) has the molecular formula C57H78N12O8 and a molecular weight of 1059.33 g/mol. Its IUPAC name is 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one
• PubChem CID: 168901657
• Molecular Formula: C57H78N12O8
• Molecular Weight: 1059.33 g/mol
• Exact Mass: 1058.61
• IUPAC Name: 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one
• SMILES: CCC.Cc1nccn1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(OCCN3CCC(OC4CCC4)CC3)no2)cc1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CCN(c2cc[nH]c(=O)c2)C2(COC2)C1
• InChI: InChI=1S/C33H44N6O5.C21H26N6O3.C3H8/c1-23(25-8-10-26(11-9-25)38-18-14-34-24(38)2)35-33(41)30-7-4-15-39(30)32(40)22-29-21-31(36-44-29)42-20-19-37-16-12-28(13-17-37)43-27-5-3-6-27;22-16(15-3-1-2-4-18(15)28)10-17(20(23)24)26-7-8-27(21(11-26)12-30-13-21)14-5-6-25-19(29)9-14;1-3-2/h8-11,14,18,21,23,27-28,30H,3-7,12-13,15-17,19-20,22H2,1-2H3,(H,35,41);1-6,9-10,28H,7-8,11-13,22-24H2,(H,25,29);3H2,1-2H3/b;16-10-
• InChIKey: REFCNGKKOMKUMB-KSDNJFIOSA-N
• XLogP: 5.47
• TPSA: 261.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.33
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one?

The IUPAC name of 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one (CID 168901657) is 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one.

What is the SMILES notation for 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one?

The canonical SMILES for 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one is CCC.Cc1nccn1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(OCCN3CCC(OC4CCC4)CC3)no2)cc1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CCN(c2cc[nH]c(=O)c2)C2(COC2)C1.

What is the InChIKey of 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one?

The InChIKey is REFCNGKKOMKUMB-KSDNJFIOSA-N. The full InChI is InChI=1S/C33H44N6O5.C21H26N6O3.C3H8/c1-23(25-8-10-26(11-9-25)38-18-14-34-24(38)2)35-33(41)30-7-4-15-39(30)32(40)22-29-21-31(36-44-29)42-20-19-37-16-12-28(13-17-37)43-27-5-3-6-27;22-16(15-3-1-2-4-18(15)28)10-17(20(23)24)26-7-8-27(21(11-26)12-30-13-21)14-5-6-25-19(29)9-14;1-3-2/h8-11,14,18,21,23,27-28,30H,3-7,12-13,15-17,19-20,22H2,1-2H3,(H,35,41);1-6,9-10,28H,7-8,11-13,22-24H2,(H,25,29);3H2,1-2H3/b;16-10-;.

What are the key properties of 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one?

1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one has a molecular weight of 1059.33 g/mol, XLogP of 5.47, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-(4-cyclobutyloxypiperidin-1-yl)ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane;4-[8-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 168901657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).