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

C42H53N3O4 — CID 6681820

IUPAC1-(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
SMILESC[C@H]1[C@@H](CN2CCCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C42H53N3O4/c1-28-38(26-45-16-3-2-4-17-45)48-40(49-39(28)35-10-8-29(27-46)9-11-35)36-14-12-34(13-15-36)37-7-5-6-30(21-37)25-43-41(47)44-42-22-31-18-32(23-42)20-33(19-31)24-42/h5-15,21,28,31-33,38-40,46H,2-4,16-20,22-27H2,1H3,(H2,43,44,47)/t28-,31?,32?,33?,38+,39+,40+,42?/m0/s1
InChIKeyMKFOPUTWLIKLII-KKQPXPOKSA-N
MW663.90 g/mol
LogP7.89
Rot. Bonds9

About 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

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 (PubChem CID 6681820) has the molecular formula C42H53N3O4 and a molecular weight of 663.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID6681820
Molecular FormulaC42H53N3O4
Molecular Weight663.90 g/mol
Exact Mass663.40
IUPAC Name1-(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
SMILESC[C@H]1[C@@H](CN2CCCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C42H53N3O4/c1-28-38(26-45-16-3-2-4-17-45)48-40(49-39(28)35-10-8-29(27-46)9-11-35)36-14-12-34(13-15-36)37-7-5-6-30(21-37)25-43-41(47)44-42-22-31-18-32(23-42)20-33(19-31)24-42/h5-15,21,28,31-33,38-40,46H,2-4,16-20,22-27H2,1H3,(H2,43,44,47)/t28-,31?,32?,33?,38+,39+,40+,42?/m0/s1
InChIKeyMKFOPUTWLIKLII-KKQPXPOKSA-N
XLogP7.89
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H](CN2CCCCC2)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,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is MKFOPUTWLIKLII-KKQPXPOKSA-N. The full InChI is InChI=1S/C42H53N3O4/c1-28-38(26-45-16-3-2-4-17-45)48-40(49-39(28)35-10-8-29(27-46)9-11-35)36-14-12-34(13-15-36)37-7-5-6-30(21-37)25-43-41(47)44-42-22-31-18-32(23-42)20-33(19-31)24-42/h5-15,21,28,31-33,38-40,46H,2-4,16-20,22-27H2,1H3,(H2,43,44,47)/t28-,31?,32?,33?,38+,39+,40+,42?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 663.90 g/mol, XLogP of 7.89, 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,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6681820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).