1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

C47H62N10O6S — CID 177324410

About 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (PubChem CID 177324410) has the molecular formula C47H62N10O6S and a molecular weight of 895.14 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

Molecular Properties

• Compound Name: 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
• PubChem CID: 177324410
• Molecular Formula: C47H62N10O6S
• Molecular Weight: 895.14 g/mol
• Exact Mass: 894.46
• IUPAC Name: 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
• SMILES: CC(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1.Oc1ccccc1-c1cc2c(nn1)NCC1CN(C3CCN(CCOc4ccon4)CC3)CCN21
• InChI: InChI=1S/C25H31N7O3.C13H14N2OS.C9H17NO2/c33-23-4-2-1-3-20(23)21-15-22-25(28-27-21)26-16-19-17-31(10-11-32(19)22)18-5-8-30(9-6-18)12-14-34-24-7-13-35-29-24;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-7(2)5-9(12)10-4-3-8(11)6-10/h1-4,7,13,15,18-19,33H,5-6,8-12,14,16-17H2,(H,26,28);3-9H,1-2H3,(H,14,16);7-8,11H,3-6H2,1-2H3/t;9-;/m.0./s1
• InChIKey: KWKRCBVGPDKJEF-QKWFRNNBSA-N
• XLogP: 5.85
• TPSA: 185.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.14
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (CID 177324410) is 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is CC(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1.Oc1ccccc1-c1cc2c(nn1)NCC1CN(C3CCN(CCOc4ccon4)CC3)CCN21.

What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

The InChIKey is KWKRCBVGPDKJEF-QKWFRNNBSA-N. The full InChI is InChI=1S/C25H31N7O3.C13H14N2OS.C9H17NO2/c33-23-4-2-1-3-20(23)21-15-22-25(28-27-21)26-16-19-17-31(10-11-32(19)22)18-5-8-30(9-6-18)12-14-34-24-7-13-35-29-24;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-7(2)5-9(12)10-4-3-8(11)6-10/h1-4,7,13,15,18-19,33H,5-6,8-12,14,16-17H2,(H,26,28);3-9H,1-2H3,(H,14,16);7-8,11H,3-6H2,1-2H3/t;9-;/m.0./s1.

What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol has a molecular weight of 895.14 g/mol, XLogP of 5.85, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;2-[12-[1-[2-(1,2-oxazol-3-yloxy)ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is sourced from PubChem (CID 177324410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).