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

C44H55N5O5 — CID 6692597

IUPAC1-(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
SMILESC[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H55N5O5/c1-29-38(26-48-17-15-44(16-18-48)41(51)46-28-49(44)37-5-3-2-4-6-37)53-40(54-39(29)35-11-9-31(27-50)10-12-35)36-13-7-30(8-14-36)25-45-42(52)47-43-22-32-19-33(23-43)21-34(20-32)24-43/h2-14,29,32-34,38-40,50H,15-28H2,1H3,(H,46,51)(H2,45,47,52)/t29-,32?,33?,34?,38+,39+,40+,43?/m1/s1
InChIKeySJDKLWBNKYVGOA-GAGLCCGUSA-N
MW733.95 g/mol
LogP6.17
Rot. Bonds9

About 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

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 (PubChem CID 6692597) has the molecular formula C44H55N5O5 and a molecular weight of 733.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID6692597
Molecular FormulaC44H55N5O5
Molecular Weight733.95 g/mol
Exact Mass733.42
IUPAC Name1-(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
SMILESC[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H55N5O5/c1-29-38(26-48-17-15-44(16-18-48)41(51)46-28-49(44)37-5-3-2-4-6-37)53-40(54-39(29)35-11-9-31(27-50)10-12-35)36-13-7-30(8-14-36)25-45-42(52)47-43-22-32-19-33(23-43)21-34(20-32)24-43/h2-14,29,32-34,38-40,50H,15-28H2,1H3,(H,46,51)(H2,45,47,52)/t29-,32?,33?,34?,38+,39+,40+,43?/m1/s1
InChIKeySJDKLWBNKYVGOA-GAGLCCGUSA-N
XLogP6.17
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.95
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-ethyl-3-[[4-[(4R,5R,6S)-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 6680411
N-[[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]acetamide
CID 6692587
1-benzyl-3-[4-[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]urea
CID 4092269
1-benzyl-3-[[3-[4-[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]phenyl]methyl]urea
CID 5001669
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
ethyl 2-[[4-[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]methylcarbamoylamino]acetate
CID 4149494
6-acetamido-N-[[4-[(2S,4R,5R,6S)-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]hexanamide
CID 6686846
1-[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]-3-(4-phenoxyphenyl)urea
CID 6706137
1-(1-adamantyl)-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6698134
ethyl 2-[[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]carbamoylamino]acetate
CID 6706135
1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707191
2,2,2-trichloro-N-[[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]phenyl]methyl]acetamide
CID 6692601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of 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?
The InChIKey is SJDKLWBNKYVGOA-GAGLCCGUSA-N. The full InChI is InChI=1S/C44H55N5O5/c1-29-38(26-48-17-15-44(16-18-48)41(51)46-28-49(44)37-5-3-2-4-6-37)53-40(54-39(29)35-11-9-31(27-50)10-12-35)36-13-7-30(8-14-36)25-45-42(52)47-43-22-32-19-33(23-43)21-34(20-32)24-43/h2-14,29,32-34,38-40,50H,15-28H2,1H3,(H,46,51)(H2,45,47,52)/t29-,32?,33?,34?,38+,39+,40+,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 733.95 g/mol, XLogP of 6.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6692597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).