1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea

C34H44N8O3 — CID 46884535

IUPAC1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C34H44N8O3/c1-23(2)40-15-17-41(18-16-40)28-9-7-27(8-10-28)36-34(43)35-26-5-3-24(4-6-26)31-37-32(25-13-19-44-20-14-25)39-33(38-31)42-29-11-12-30(42)22-45-21-29/h3-10,23,25,29-30H,11-22H2,1-2H3,(H2,35,36,43)
InChIKeyOWVAIPMROIYIPC-UHFFFAOYSA-N
MW612.78 g/mol
LogP4.97
Rot. Bonds7

About 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea

1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (PubChem CID 46884535) has the molecular formula C34H44N8O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
PubChem CID46884535
Molecular FormulaC34H44N8O3
Molecular Weight612.78 g/mol
Exact Mass612.35
IUPAC Name1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIInChI=1S/C34H44N8O3/c1-23(2)40-15-17-41(18-16-40)28-9-7-27(8-10-28)36-34(43)35-26-5-3-24(4-6-26)31-37-32(25-13-19-44-20-14-25)39-33(38-31)42-29-11-12-30(42)22-45-21-29/h3-10,23,25,29-30H,11-22H2,1-2H3,(H2,35,36,43)
InChIKeyOWVAIPMROIYIPC-UHFFFAOYSA-N
XLogP4.97
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.78
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (CID 46884535) is 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea is CC(C)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The InChIKey is OWVAIPMROIYIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O3/c1-23(2)40-15-17-41(18-16-40)28-9-7-27(8-10-28)36-34(43)35-26-5-3-24(4-6-26)31-37-32(25-13-19-44-20-14-25)39-33(38-31)42-29-11-12-30(42)22-45-21-29/h3-10,23,25,29-30H,11-22H2,1-2H3,(H2,35,36,43).
What are the key properties of 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea has a molecular weight of 612.78 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 46884535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).