N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide

C27H34N4O7 — CID 4160067

IUPACN-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NC(CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(O)cc(CN2CCOCC2)c1
InChIInChI=1S/C27H34N4O7/c32-17-23(28-26(34)21-11-20(12-22(33)14-21)16-30-7-9-36-10-8-30)27(35)31-5-3-29(4-6-31)15-19-1-2-24-25(13-19)38-18-37-24/h1-2,11-14,23,32-33H,3-10,15-18H2,(H,28,34)
InChIKeyBLUFRQAMFNIJOC-UHFFFAOYSA-N
MW526.59 g/mol
LogP0.39
Rot. Bonds8

About N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide

N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide (PubChem CID 4160067) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
PubChem CID4160067
Molecular FormulaC27H34N4O7
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC NameN-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NC(CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(O)cc(CN2CCOCC2)c1
InChIInChI=1S/C27H34N4O7/c32-17-23(28-26(34)21-11-20(12-22(33)14-21)16-30-7-9-36-10-8-30)27(35)31-5-3-29(4-6-31)15-19-1-2-24-25(13-19)38-18-37-24/h1-2,11-14,23,32-33H,3-10,15-18H2,(H,28,34)
InChIKeyBLUFRQAMFNIJOC-UHFFFAOYSA-N
XLogP0.39
TPSA124.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 5142724
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
CID 6723606
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
3-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-5-(morpholin-4-ylmethyl)benzamide
CID 6667380
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
3-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]-5-(morpholin-4-ylmethyl)benzamide
CID 6723161
N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 6724167
N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
CID 6667457
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 26057214

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide (CID 4160067) is N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide is O=C(NC(CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(O)cc(CN2CCOCC2)c1.
What is the InChIKey of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
The InChIKey is BLUFRQAMFNIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O7/c32-17-23(28-26(34)21-11-20(12-22(33)14-21)16-30-7-9-36-10-8-30)27(35)31-5-3-29(4-6-31)15-19-1-2-24-25(13-19)38-18-37-24/h1-2,11-14,23,32-33H,3-10,15-18H2,(H,28,34).
What are the key properties of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide?
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide has a molecular weight of 526.59 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 4160067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).