N-[[2-[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]acetamide

C39H45N3O4 — CID 6691483

IUPACN-[[2-[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]acetamide
SMILESCC(=O)NCc1ccccc1-c1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCN(Cc4ccccc4)CC3)O2)cc1
InChIInChI=1S/C39H45N3O4/c1-28-37(26-42-22-20-41(21-23-42)25-30-8-4-3-5-9-30)45-39(46-38(28)33-14-12-31(27-43)13-15-33)34-18-16-32(17-19-34)36-11-7-6-10-35(36)24-40-29(2)44/h3-19,28,37-39,43H,20-27H2,1-2H3,(H,40,44)/t28-,37+,38?,39+/m1/s1
InChIKeyHBADRYLTWAKHOR-ABUFICOOSA-N
MW619.81 g/mol
LogP6.09
Rot. Bonds10

About N-[[2-[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]acetamide

N-[[2-[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]acetamide (PubChem CID 6691483) has the molecular formula C39H45N3O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is N-[[2-[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]acetamide.

Molecular Properties

Compound NameN-[[2-[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]acetamide
PubChem CID6691483
Molecular FormulaC39H45N3O4
Molecular Weight619.81 g/mol
Exact Mass619.34
IUPAC NameN-[[2-[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]acetamide
SMILESCC(=O)NCc1ccccc1-c1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCN(Cc4ccccc4)CC3)O2)cc1
InChIInChI=1S/C39H45N3O4/c1-28-37(26-42-22-20-41(21-23-42)25-30-8-4-3-5-9-30)45-39(46-38(28)33-14-12-31(27-43)13-15-33)34-18-16-32(17-19-34)36-11-7-6-10-35(36)24-40-29(2)44/h3-19,28,37-39,43H,20-27H2,1-2H3,(H,40,44)/t28-,37+,38?,39+/m1/s1
InChIKeyHBADRYLTWAKHOR-ABUFICOOSA-N
XLogP6.09
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[2-[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]acetamide with MolForge

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Related Compounds

2-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6705911
N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6702543
N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6686082
1-ethyl-3-[[2-[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 6681839
6-acetamido-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3630276
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
2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 3279255
2,2,2-trichloro-N-[[2-[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]acetamide
CID 6684351
N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6705900
4-[[(2R,4R,5S,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690564
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 5045744
4-[4-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6704809

Frequently Asked Questions

What is the IUPAC name of N-[[2-[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]acetamide?
The IUPAC name of N-[[2-[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]acetamide (CID 6691483) is N-[[2-[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]acetamide.
What is the SMILES notation for N-[[2-[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]acetamide?
The canonical SMILES for N-[[2-[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]acetamide is CC(=O)NCc1ccccc1-c1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCN(Cc4ccccc4)CC3)O2)cc1.
What is the InChIKey of N-[[2-[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]acetamide?
The InChIKey is HBADRYLTWAKHOR-ABUFICOOSA-N. The full InChI is InChI=1S/C39H45N3O4/c1-28-37(26-42-22-20-41(21-23-42)25-30-8-4-3-5-9-30)45-39(46-38(28)33-14-12-31(27-43)13-15-33)34-18-16-32(17-19-34)36-11-7-6-10-35(36)24-40-29(2)44/h3-19,28,37-39,43H,20-27H2,1-2H3,(H,40,44)/t28-,37+,38?,39+/m1/s1.
What are the key properties of N-[[2-[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]acetamide?
N-[[2-[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]acetamide has a molecular weight of 619.81 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[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]acetamide is sourced from PubChem (CID 6691483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).