1-[[3-[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]-3-(4-phenoxyphenyl)urea

C46H49N3O7 — CID 6684346

IUPAC1-[[3-[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]-3-(4-phenoxyphenyl)urea
SMILESC[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C46H49N3O7/c1-32-42(30-49-24-22-46(23-25-49)52-26-27-53-46)55-44(56-43(32)36-12-10-33(31-50)11-13-36)37-16-14-35(15-17-37)38-7-5-6-34(28-38)29-47-45(51)48-39-18-20-41(21-19-39)54-40-8-3-2-4-9-40/h2-21,28,32,42-44,50H,22-27,29-31H2,1H3,(H2,47,48,51)/t32-,42+,43+,44+/m0/s1
InChIKeyWEPMYVRPVNAKPM-PASGMBJKSA-N
MW755.91 g/mol
LogP8.59
Rot. Bonds11

About 1-[[3-[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]-3-(4-phenoxyphenyl)urea

1-[[3-[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]-3-(4-phenoxyphenyl)urea (PubChem CID 6684346) has the molecular formula C46H49N3O7 and a molecular weight of 755.91 g/mol. Its IUPAC name is 1-[[3-[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]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[[3-[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]-3-(4-phenoxyphenyl)urea
PubChem CID6684346
Molecular FormulaC46H49N3O7
Molecular Weight755.91 g/mol
Exact Mass755.36
IUPAC Name1-[[3-[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]-3-(4-phenoxyphenyl)urea
SMILESC[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C46H49N3O7/c1-32-42(30-49-24-22-46(23-25-49)52-26-27-53-46)55-44(56-43(32)36-12-10-33(31-50)11-13-36)37-16-14-35(15-17-37)38-7-5-6-34(28-38)29-47-45(51)48-39-18-20-41(21-19-39)54-40-8-3-2-4-9-40/h2-21,28,32,42-44,50H,22-27,29-31H2,1H3,(H2,47,48,51)/t32-,42+,43+,44+/m0/s1
InChIKeyWEPMYVRPVNAKPM-PASGMBJKSA-N
XLogP8.59
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[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]-3-(4-phenoxyphenyl)urea with MolForge

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Related Compounds

1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6681934
1-[[3-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6691469
N-[[3-[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]acetamide
CID 6690081
1-[[3-[4-[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]-3-(4-phenoxyphenyl)urea
CID 3274576
1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5113410
N-[[3-[4-[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]benzenesulfonamide
CID 3664570
1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6683311
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
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684326
4-[[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]phenyl]methylamino]-4-oxobutanoic acid
CID 4101714
6-acetamido-N-[[3-[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]hexanamide
CID 6690086
1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5100938

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[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]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[[3-[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]-3-(4-phenoxyphenyl)urea (CID 6684346) is 1-[[3-[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]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[[3-[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]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[[3-[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]-3-(4-phenoxyphenyl)urea is C[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-[[3-[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]-3-(4-phenoxyphenyl)urea?
The InChIKey is WEPMYVRPVNAKPM-PASGMBJKSA-N. The full InChI is InChI=1S/C46H49N3O7/c1-32-42(30-49-24-22-46(23-25-49)52-26-27-53-46)55-44(56-43(32)36-12-10-33(31-50)11-13-36)37-16-14-35(15-17-37)38-7-5-6-34(28-38)29-47-45(51)48-39-18-20-41(21-19-39)54-40-8-3-2-4-9-40/h2-21,28,32,42-44,50H,22-27,29-31H2,1H3,(H2,47,48,51)/t32-,42+,43+,44+/m0/s1.
What are the key properties of 1-[[3-[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]-3-(4-phenoxyphenyl)urea?
1-[[3-[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]-3-(4-phenoxyphenyl)urea has a molecular weight of 755.91 g/mol, XLogP of 8.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[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]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6684346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).