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

C48H57N3O6 — CID 6686322

IUPAC1-(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
SMILESCOc1cc2c(cc1OC)CN(C[C@H]1O[C@@H](c3ccc(-c4ccccc4CNC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]1C)CC2
InChIInChI=1S/C48H57N3O6/c1-30-44(28-51-17-16-38-21-42(54-2)43(55-3)22-40(38)27-51)56-46(57-45(30)36-10-8-31(29-52)9-11-36)37-14-12-35(13-15-37)41-7-5-4-6-39(41)26-49-47(53)50-48-23-32-18-33(24-48)20-34(19-32)25-48/h4-15,21-22,30,32-34,44-46,52H,16-20,23-29H2,1-3H3,(H2,49,50,53)/t30-,32?,33?,34?,44+,45+,46+,48?/m0/s1
InChIKeySDJBLVRVGHMHPH-UWZCCKKSSA-N
MW772.00 g/mol
LogP8.48
Rot. Bonds11

About 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

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 (PubChem CID 6686322) has the molecular formula C48H57N3O6 and a molecular weight of 772.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID6686322
Molecular FormulaC48H57N3O6
Molecular Weight772.00 g/mol
Exact Mass771.42
IUPAC Name1-(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
SMILESCOc1cc2c(cc1OC)CN(C[C@H]1O[C@@H](c3ccc(-c4ccccc4CNC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]1C)CC2
InChIInChI=1S/C48H57N3O6/c1-30-44(28-51-17-16-38-21-42(54-2)43(55-3)22-40(38)27-51)56-46(57-45(30)36-10-8-31(29-52)9-11-36)37-14-12-35(13-15-37)41-7-5-4-6-39(41)26-49-47(53)50-48-23-32-18-33(24-48)20-34(19-32)25-48/h4-15,21-22,30,32-34,44-46,52H,16-20,23-29H2,1-3H3,(H2,49,50,53)/t30-,32?,33?,34?,44+,45+,46+,48?/m0/s1
InChIKeySDJBLVRVGHMHPH-UWZCCKKSSA-N
XLogP8.48
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.00
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-(1-adamantyl)-3-[[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]methyl]urea
CID 6686276
1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6692022
4-[[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]methylamino]-4-oxobutanoic acid
CID 6686313
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
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
N-[[2-[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]quinoxaline-2-carboxamide
CID 3604226
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
[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6692005
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-[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6706027
N-(3-acetylphenyl)-2-[4-[(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]acetamide
CID 6680359
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CN(C[C@H]1O[C@@H](c3ccc(-c4ccccc4CNC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]1C)CC2.
What is the InChIKey of 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?
The InChIKey is SDJBLVRVGHMHPH-UWZCCKKSSA-N. The full InChI is InChI=1S/C48H57N3O6/c1-30-44(28-51-17-16-38-21-42(54-2)43(55-3)22-40(38)27-51)56-46(57-45(30)36-10-8-31(29-52)9-11-36)37-14-12-35(13-15-37)41-7-5-4-6-39(41)26-49-47(53)50-48-23-32-18-33(24-48)20-34(19-32)25-48/h4-15,21-22,30,32-34,44-46,52H,16-20,23-29H2,1-3H3,(H2,49,50,53)/t30-,32?,33?,34?,44+,45+,46+,48?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 772.00 g/mol, XLogP of 8.48, 11 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-[(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 is sourced from PubChem (CID 6686322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).