1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C46H46N4O5 — CID 6695539

IUPAC1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
SMILESCN(CCc1ccccn1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O1
InChIInChI=1S/C46H46N4O5/c1-50(26-24-39-13-5-6-25-47-39)31-43-29-44(35-18-16-33(32-51)17-19-35)55-45(54-43)38-12-8-11-37(28-38)36-10-7-9-34(27-36)30-48-46(52)49-40-20-22-42(23-21-40)53-41-14-3-2-4-15-41/h2-23,25,27-28,43-45,51H,24,26,29-32H2,1H3,(H2,48,49,52)/t43-,44+,45+/m0/s1
InChIKeyPDCPBJKQUMPALT-DZRFKLJISA-N
MW734.90 g/mol
LogP9.07
Rot. Bonds14

About 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6695539) has the molecular formula C46H46N4O5 and a molecular weight of 734.90 g/mol. Its IUPAC name is 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
PubChem CID6695539
Molecular FormulaC46H46N4O5
Molecular Weight734.90 g/mol
Exact Mass734.35
IUPAC Name1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
SMILESCN(CCc1ccccn1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O1
InChIInChI=1S/C46H46N4O5/c1-50(26-24-39-13-5-6-25-47-39)31-43-29-44(35-18-16-33(32-51)17-19-35)55-45(54-43)38-12-8-11-37(28-38)36-10-7-9-34(27-36)30-48-46(52)49-40-20-22-42(23-21-40)53-41-14-3-2-4-15-41/h2-23,25,27-28,43-45,51H,24,26,29-32H2,1H3,(H2,48,49,52)/t43-,44+,45+/m0/s1
InChIKeyPDCPBJKQUMPALT-DZRFKLJISA-N
XLogP9.07
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea with MolForge

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Related Compounds

1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6695473
1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6706686
1-benzyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6695453
1-benzyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4178384
1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707737
1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4288556
ethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4624224
6-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 5191839
1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6694110
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3500212
1-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6703893
methyl (2S)-2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6695494

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 6695539) is 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is CN(CCc1ccccn1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O1.
What is the InChIKey of 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is PDCPBJKQUMPALT-DZRFKLJISA-N. The full InChI is InChI=1S/C46H46N4O5/c1-50(26-24-39-13-5-6-25-47-39)31-43-29-44(35-18-16-33(32-51)17-19-35)55-45(54-43)38-12-8-11-37(28-38)36-10-7-9-34(27-36)30-48-46(52)49-40-20-22-42(23-21-40)53-41-14-3-2-4-15-41/h2-23,25,27-28,43-45,51H,24,26,29-32H2,1H3,(H2,48,49,52)/t43-,44+,45+/m0/s1.
What are the key properties of 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 734.90 g/mol, XLogP of 9.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6695539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).