1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C44H57N3O4 — CID 6682738

IUPAC1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC[C@H]1[C@@H](CN2CCCCCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H57N3O4/c1-30-40(28-47-18-5-3-2-4-6-19-47)50-42(51-41(30)37-12-10-31(29-48)11-13-37)38-16-14-36(15-17-38)39-9-7-8-32(23-39)27-45-43(49)46-44-24-33-20-34(25-44)22-35(21-33)26-44/h7-17,23,30,33-35,40-42,48H,2-6,18-22,24-29H2,1H3,(H2,45,46,49)/t30-,33?,34?,35?,40+,41+,42+,44?/m0/s1
InChIKeyWTDNGKPRNRSMSJ-IRTBHKSHSA-N
MW691.96 g/mol
LogP8.67
Rot. Bonds9

About 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6682738) has the molecular formula C44H57N3O4 and a molecular weight of 691.96 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6682738
Molecular FormulaC44H57N3O4
Molecular Weight691.96 g/mol
Exact Mass691.43
IUPAC Name1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC[C@H]1[C@@H](CN2CCCCCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H57N3O4/c1-30-40(28-47-18-5-3-2-4-6-19-47)50-42(51-41(30)37-12-10-31(29-48)11-13-37)38-16-14-36(15-17-38)39-9-7-8-32(23-39)27-45-43(49)46-44-24-33-20-34(25-44)22-35(21-33)26-44/h7-17,23,30,33-35,40-42,48H,2-6,18-22,24-29H2,1H3,(H2,45,46,49)/t30-,33?,34?,35?,40+,41+,42+,44?/m0/s1
InChIKeyWTDNGKPRNRSMSJ-IRTBHKSHSA-N
XLogP8.67
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-(1-adamantyl)-3-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6681820
1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6681797
1-(1-adamantyl)-3-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6694177
1-(1-adamantyl)-3-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6690826
1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 5004680
1-(1-adamantyl)-3-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6691815
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5043802
[4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6688461
1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6687678
1-(1-adamantyl)-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6683128
1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6694221
1-(1-adamantyl)-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6698837

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6682738) is 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C[C@H]1[C@@H](CN2CCCCCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is WTDNGKPRNRSMSJ-IRTBHKSHSA-N. The full InChI is InChI=1S/C44H57N3O4/c1-30-40(28-47-18-5-3-2-4-6-19-47)50-42(51-41(30)37-12-10-31(29-48)11-13-37)38-16-14-36(15-17-38)39-9-7-8-32(23-39)27-45-43(49)46-44-24-33-20-34(25-44)22-35(21-33)26-44/h7-17,23,30,33-35,40-42,48H,2-6,18-22,24-29H2,1H3,(H2,45,46,49)/t30-,33?,34?,35?,40+,41+,42+,44?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 691.96 g/mol, XLogP of 8.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6682738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).