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

C42H38Cl2N4O5 — CID 6684047

IUPAC1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O[C@@H]1Cn1cnc(Cl)c1Cl
InChIInChI=1S/C42H38Cl2N4O5/c1-27-37(24-48-26-46-39(43)40(48)44)52-41(53-38(27)30-15-13-28(25-49)14-16-30)33-10-6-9-32(22-33)31-8-5-7-29(21-31)23-45-42(50)47-34-17-19-36(20-18-34)51-35-11-3-2-4-12-35/h2-22,26-27,37-38,41,49H,23-25H2,1H3,(H2,45,47,50)/t27-,37+,38?,41+/m0/s1
InChIKeyOIKMNTHLJZKIKX-XUNBNHGESA-N
MW749.70 g/mol
LogP9.95
Rot. Bonds11

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

1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6684047) has the molecular formula C42H38Cl2N4O5 and a molecular weight of 749.70 g/mol. Its IUPAC name is 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
PubChem CID6684047
Molecular FormulaC42H38Cl2N4O5
Molecular Weight749.70 g/mol
Exact Mass748.22
IUPAC Name1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O[C@@H]1Cn1cnc(Cl)c1Cl
InChIInChI=1S/C42H38Cl2N4O5/c1-27-37(24-48-26-46-39(43)40(48)44)52-41(53-38(27)30-15-13-28(25-49)14-16-30)33-10-6-9-32(22-33)31-8-5-7-29(21-31)23-45-42(50)47-34-17-19-36(20-18-34)51-35-11-3-2-4-12-35/h2-22,26-27,37-38,41,49H,23-25H2,1H3,(H2,45,47,50)/t27-,37+,38?,41+/m0/s1
InChIKeyOIKMNTHLJZKIKX-XUNBNHGESA-N
XLogP9.95
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-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-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4606147
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
5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6684040
5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 4283642
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
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-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4154691
[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 3527784
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
1-[[3-[3-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6689331
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
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-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 6684047) is 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-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-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O[C@@H]1Cn1cnc(Cl)c1Cl.
What is the InChIKey of 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is OIKMNTHLJZKIKX-XUNBNHGESA-N. The full InChI is InChI=1S/C42H38Cl2N4O5/c1-27-37(24-48-26-46-39(43)40(48)44)52-41(53-38(27)30-15-13-28(25-49)14-16-30)33-10-6-9-32(22-33)31-8-5-7-29(21-31)23-45-42(50)47-34-17-19-36(20-18-34)51-35-11-3-2-4-12-35/h2-22,26-27,37-38,41,49H,23-25H2,1H3,(H2,45,47,50)/t27-,37+,38?,41+/m0/s1.
What are the key properties of 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?
1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 749.70 g/mol, XLogP of 9.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6684047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).