1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea

C39H54N4O4 — CID 6704598

IUPAC1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESC[C@H]1[C@@H](CN2CCC[C@H]2CN2CCCC2)O[C@@H](c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C39H54N4O4/c1-26-35(24-43-16-4-5-34(43)23-42-14-2-3-15-42)46-37(47-36(26)31-8-6-27(25-44)7-9-31)32-10-12-33(13-11-32)40-38(45)41-39-20-28-17-29(21-39)19-30(18-28)22-39/h6-13,26,28-30,34-37,44H,2-5,14-25H2,1H3,(H2,40,41,45)/t26-,28?,29?,30?,34-,35+,36+,37+,39?/m0/s1
InChIKeyMKJQPOBLYLKVGE-BWICEIDDSA-N
MW642.89 g/mol
LogP6.62
Rot. Bonds9

About 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6704598) has the molecular formula C39H54N4O4 and a molecular weight of 642.89 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
PubChem CID6704598
Molecular FormulaC39H54N4O4
Molecular Weight642.89 g/mol
Exact Mass642.41
IUPAC Name1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESC[C@H]1[C@@H](CN2CCC[C@H]2CN2CCCC2)O[C@@H](c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C39H54N4O4/c1-26-35(24-43-16-4-5-34(43)23-42-14-2-3-15-42)46-37(47-36(26)31-8-6-27(25-44)7-9-31)32-10-12-33(13-11-32)40-38(45)41-39-20-28-17-29(21-39)19-30(18-28)22-39/h6-13,26,28-30,34-37,44H,2-5,14-25H2,1H3,(H2,40,41,45)/t26-,28?,29?,30?,34-,35+,36+,37+,39?/m0/s1
InChIKeyMKJQPOBLYLKVGE-BWICEIDDSA-N
XLogP6.62
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea with MolForge

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Related Compounds

1-(1-adamantyl)-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6705698
1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706771
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
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6684533
prop-2-enyl N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6704578
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 3659049
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6704148
1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3545950
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 3659046
1-benzyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6684601
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-[[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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6704598) is 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is C[C@H]1[C@@H](CN2CCC[C@H]2CN2CCCC2)O[C@@H](c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is MKJQPOBLYLKVGE-BWICEIDDSA-N. The full InChI is InChI=1S/C39H54N4O4/c1-26-35(24-43-16-4-5-34(43)23-42-14-2-3-15-42)46-37(47-36(26)31-8-6-27(25-44)7-9-31)32-10-12-33(13-11-32)40-38(45)41-39-20-28-17-29(21-39)19-30(18-28)22-39/h6-13,26,28-30,34-37,44H,2-5,14-25H2,1H3,(H2,40,41,45)/t26-,28?,29?,30?,34-,35+,36+,37+,39?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea?
1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 642.89 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6704598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).