1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C44H55N3O6 — CID 6690114

IUPAC1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC[C@@H]1[C@H](CN2CCC3(CC2)OCCO3)O[C@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H55N3O6/c1-29-39(27-47-16-14-44(15-17-47)50-18-19-51-44)52-41(53-40(29)35-8-6-30(28-48)7-9-35)36-12-10-34(11-13-36)38-5-3-2-4-37(38)26-45-42(49)46-43-23-31-20-32(24-43)22-33(21-31)25-43/h2-13,29,31-33,39-41,48H,14-28H2,1H3,(H2,45,46,49)/t29-,31?,32?,33?,39+,40+,41+,43?/m1/s1
InChIKeyBBBSOSVQVZFVSC-MCGOAKRLSA-N
MW721.94 g/mol
LogP7.24
Rot. Bonds9

About 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6690114) has the molecular formula C44H55N3O6 and a molecular weight of 721.94 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6690114
Molecular FormulaC44H55N3O6
Molecular Weight721.94 g/mol
Exact Mass721.41
IUPAC Name1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESC[C@@H]1[C@H](CN2CCC3(CC2)OCCO3)O[C@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H55N3O6/c1-29-39(27-47-16-14-44(15-17-47)50-18-19-51-44)52-41(53-40(29)35-8-6-30(28-48)7-9-35)36-12-10-34(11-13-36)38-5-3-2-4-37(38)26-45-42(49)46-43-23-31-20-32(24-43)22-33(21-31)25-43/h2-13,29,31-33,39-41,48H,14-28H2,1H3,(H2,45,46,49)/t29-,31?,32?,33?,39+,40+,41+,43?/m1/s1
InChIKeyBBBSOSVQVZFVSC-MCGOAKRLSA-N
XLogP7.24
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4102660
2,2,2-trichloro-N-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6684351
[(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6684353
1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 4992363
1-(1-adamantyl)-3-[[2-[4-[(2S,4S,5R,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6686322
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-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6683450
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-[[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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6692597
1-ethyl-3-[[2-[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 6681839
1-(1-adamantyl)-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6682876

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6690114) is 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C[C@@H]1[C@H](CN2CCC3(CC2)OCCO3)O[C@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is BBBSOSVQVZFVSC-MCGOAKRLSA-N. The full InChI is InChI=1S/C44H55N3O6/c1-29-39(27-47-16-14-44(15-17-47)50-18-19-51-44)52-41(53-40(29)35-8-6-30(28-48)7-9-35)36-12-10-34(11-13-36)38-5-3-2-4-37(38)26-45-42(49)46-43-23-31-20-32(24-43)22-33(21-31)25-43/h2-13,29,31-33,39-41,48H,14-28H2,1H3,(H2,45,46,49)/t29-,31?,32?,33?,39+,40+,41+,43?/m1/s1.
What are the key properties of 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 721.94 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[2-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6690114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).