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

C30H36N6O4 — CID 67029062

IUPAC1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCOCCc1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIInChI=1S/C30H36N6O4/c1-38-15-12-20-2-6-23(7-3-20)31-30(37)32-24-8-4-21(5-9-24)27-33-28(22-13-16-39-17-14-22)35-29(34-27)36-25-10-11-26(36)19-40-18-25/h2-9,22,25-26H,10-19H2,1H3,(H2,31,32,37)
InChIKeyOOXJZSVRHJXACA-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.63
Rot. Bonds8

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

1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 67029062) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID67029062
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCOCCc1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIInChI=1S/C30H36N6O4/c1-38-15-12-20-2-6-23(7-3-20)31-30(37)32-24-8-4-21(5-9-24)27-33-28(22-13-16-39-17-14-22)35-29(34-27)36-25-10-11-26(36)19-40-18-25/h2-9,22,25-26H,10-19H2,1H3,(H2,31,32,37)
InChIKeyOOXJZSVRHJXACA-UHFFFAOYSA-N
XLogP4.63
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 67029062) is 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is COCCc1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1.
What is the InChIKey of 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is OOXJZSVRHJXACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-38-15-12-20-2-6-23(7-3-20)31-30(37)32-24-8-4-21(5-9-24)27-33-28(22-13-16-39-17-14-22)35-29(34-27)36-25-10-11-26(36)19-40-18-25/h2-9,22,25-26H,10-19H2,1H3,(H2,31,32,37).
What are the key properties of 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 544.66 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethyl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 67029062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).