1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C38H49N3O4 — CID 6695844

IUPAC1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CC4(C)CC3CC(C)(C)C4)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C38H49N3O4/c1-5-39-36(43)40-21-30-8-6-7-9-33(30)27-14-16-29(17-15-27)35-44-32(18-34(45-35)28-12-10-26(23-42)11-13-28)22-41-25-38(4)20-31(41)19-37(2,3)24-38/h6-17,31-32,34-35,42H,5,18-25H2,1-4H3,(H2,39,40,43)/t31?,32-,34+,35+,38?/m0/s1
InChIKeyKCXUCQYUBMUAED-DZZCUQQHSA-N
MW611.83 g/mol
LogP7.11
Rot. Bonds9

About 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6695844) has the molecular formula C38H49N3O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6695844
Molecular FormulaC38H49N3O4
Molecular Weight611.83 g/mol
Exact Mass611.37
IUPAC Name1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CC4(C)CC3CC(C)(C)C4)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C38H49N3O4/c1-5-39-36(43)40-21-30-8-6-7-9-33(30)27-14-16-29(17-15-27)35-44-32(18-34(45-35)28-12-10-26(23-42)11-13-28)22-41-25-38(4)20-31(41)19-37(2,3)24-38/h6-17,31-32,34-35,42H,5,18-25H2,1-4H3,(H2,39,40,43)/t31?,32-,34+,35+,38?/m0/s1
InChIKeyKCXUCQYUBMUAED-DZZCUQQHSA-N
XLogP7.11
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4653562
1-ethyl-3-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6695866
1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6695778
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6701311
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6690219
1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4548485
2-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6701313
[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6695784
1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6693535
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 5074259
2,2,2-trichloro-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6684466
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6690211

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6695844) is 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CC4(C)CC3CC(C)(C)C4)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is KCXUCQYUBMUAED-DZZCUQQHSA-N. The full InChI is InChI=1S/C38H49N3O4/c1-5-39-36(43)40-21-30-8-6-7-9-33(30)27-14-16-29(17-15-27)35-44-32(18-34(45-35)28-12-10-26(23-42)11-13-28)22-41-25-38(4)20-31(41)19-37(2,3)24-38/h6-17,31-32,34-35,42H,5,18-25H2,1-4H3,(H2,39,40,43)/t31?,32-,34+,35+,38?/m0/s1.
What are the key properties of 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 611.83 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6695844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).