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

C43H53N3O6 — CID 6701254

IUPAC1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC5(CC4)OCCO5)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H53N3O6/c47-28-29-7-9-34(10-8-29)39-22-38(27-46-13-11-43(12-14-46)49-15-16-50-43)51-40(52-39)37-6-2-5-36(21-37)35-4-1-3-30(20-35)26-44-41(48)45-42-23-31-17-32(24-42)19-33(18-31)25-42/h1-10,20-21,31-33,38-40,47H,11-19,22-28H2,(H2,44,45,48)/t31?,32?,33?,38-,39+,40+,42?/m1/s1
InChIKeyFXPSNSIEWASESC-XFZYEYRISA-N
MW707.91 g/mol
LogP7.00
Rot. Bonds9

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

1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6701254) has the molecular formula C43H53N3O6 and a molecular weight of 707.91 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6701254
Molecular FormulaC43H53N3O6
Molecular Weight707.91 g/mol
Exact Mass707.39
IUPAC Name1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC5(CC4)OCCO5)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H53N3O6/c47-28-29-7-9-34(10-8-29)39-22-38(27-46-13-11-43(12-14-46)49-15-16-50-43)51-40(52-39)37-6-2-5-36(21-37)35-4-1-3-30(20-35)26-44-41(48)45-42-23-31-17-32(24-42)19-33(18-31)25-42/h1-10,20-21,31-33,38-40,47H,11-19,22-28H2,(H2,44,45,48)/t31?,32?,33?,38-,39+,40+,42?/m1/s1
InChIKeyFXPSNSIEWASESC-XFZYEYRISA-N
XLogP7.00
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.91
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
1-benzyl-3-[[3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4558092
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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6696420
8-[[3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 3997558
8-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6674051
N-[[3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 3997559
N-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 6674052
N-[[3-[3-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6695748
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
4-[[3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4550093

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6701254) is 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC5(CC4)OCCO5)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is FXPSNSIEWASESC-XFZYEYRISA-N. The full InChI is InChI=1S/C43H53N3O6/c47-28-29-7-9-34(10-8-29)39-22-38(27-46-13-11-43(12-14-46)49-15-16-50-43)51-40(52-39)37-6-2-5-36(21-37)35-4-1-3-30(20-35)26-44-41(48)45-42-23-31-17-32(24-42)19-33(18-31)25-42/h1-10,20-21,31-33,38-40,47H,11-19,22-28H2,(H2,44,45,48)/t31?,32?,33?,38-,39+,40+,42?/m1/s1.
What are the key properties of 1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-(1-adamantyl)-3-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 707.91 g/mol, XLogP of 7.00, 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-[[3-[3-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6701254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).