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

C50H52N4O5 — CID 6691469

IUPAC1-[[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
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C50H52N4O5/c1-36-47(34-54-29-27-53(28-30-54)33-37-9-4-2-5-10-37)58-49(59-48(36)41-17-15-38(35-55)16-18-41)42-21-19-40(20-22-42)43-12-8-11-39(31-43)32-51-50(56)52-44-23-25-46(26-24-44)57-45-13-6-3-7-14-45/h2-26,31,36,47-49,55H,27-30,32-35H2,1H3,(H2,51,52,56)/t36-,47+,48?,49+/m1/s1
InChIKeyOTVALJPIAFBNDN-JMNMYAPWSA-N
MW788.99 g/mol
LogP9.57
Rot. Bonds13

About 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

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 (PubChem CID 6691469) has the molecular formula C50H52N4O5 and a molecular weight of 788.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID6691469
Molecular FormulaC50H52N4O5
Molecular Weight788.99 g/mol
Exact Mass788.39
IUPAC Name1-[[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
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C50H52N4O5/c1-36-47(34-54-29-27-53(28-30-54)33-37-9-4-2-5-10-37)58-49(59-48(36)41-17-15-38(35-55)16-18-41)42-21-19-40(20-22-42)43-12-8-11-39(31-43)32-51-50(56)52-44-23-25-46(26-24-44)57-45-13-6-3-7-14-45/h2-26,31,36,47-49,55H,27-30,32-35H2,1H3,(H2,51,52,56)/t36-,47+,48?,49+/m1/s1
InChIKeyOTVALJPIAFBNDN-JMNMYAPWSA-N
XLogP9.57
TPSA95.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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-[[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-[(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-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 3329018
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-[[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-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6685680
methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6685723
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
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
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
1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4530678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)cc2)O[C@H]1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is OTVALJPIAFBNDN-JMNMYAPWSA-N. The full InChI is InChI=1S/C50H52N4O5/c1-36-47(34-54-29-27-53(28-30-54)33-37-9-4-2-5-10-37)58-49(59-48(36)41-17-15-38(35-55)16-18-41)42-21-19-40(20-22-42)43-12-8-11-39(31-43)32-51-50(56)52-44-23-25-46(26-24-44)57-45-13-6-3-7-14-45/h2-26,31,36,47-49,55H,27-30,32-35H2,1H3,(H2,51,52,56)/t36-,47+,48?,49+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 788.99 g/mol, XLogP of 9.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6691469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).