N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide

C42H49N7O6 — CID 123345669

IUPACN-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCN(Cc2ccc(C3COc4ccc(CN5CCN(Cc6ccc(C7COc8cccnc8O7)cc6)CC5)nc4O3)cc2)CC1
InChIInChI=1S/C42H49N7O6/c1-30(50)43-16-14-40(51)49-23-21-47(22-24-49)26-32-6-10-34(11-7-32)39-29-53-37-13-12-35(45-42(37)55-39)27-48-19-17-46(18-20-48)25-31-4-8-33(9-5-31)38-28-52-36-3-2-15-44-41(36)54-38/h2-13,15,38-39H,14,16-29H2,1H3,(H,43,50)
InChIKeyHZVUFICHYBHFRA-UHFFFAOYSA-N
MW747.90 g/mol
LogP3.99
Rot. Bonds11

About N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide

N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide (PubChem CID 123345669) has the molecular formula C42H49N7O6 and a molecular weight of 747.90 g/mol. Its IUPAC name is N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
PubChem CID123345669
Molecular FormulaC42H49N7O6
Molecular Weight747.90 g/mol
Exact Mass747.37
IUPAC NameN-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCN(Cc2ccc(C3COc4ccc(CN5CCN(Cc6ccc(C7COc8cccnc8O7)cc6)CC5)nc4O3)cc2)CC1
InChIInChI=1S/C42H49N7O6/c1-30(50)43-16-14-40(51)49-23-21-47(22-24-49)26-32-6-10-34(11-7-32)39-29-53-37-13-12-35(45-42(37)55-39)27-48-19-17-46(18-20-48)25-31-4-8-33(9-5-31)38-28-52-36-3-2-15-44-41(36)54-38/h2-13,15,38-39H,14,16-29H2,1H3,(H,43,50)
InChIKeyHZVUFICHYBHFRA-UHFFFAOYSA-N
XLogP3.99
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide with MolForge

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Related Compounds

1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one
CID 157280221
4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
potassium;1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;hydride;methane
CID 157280220
1-[2-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 71737477
N-[(1R,5R)-8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 71735245
4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
CID 78164760
7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71736855
potassium;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone;hydride
CID 159497696
[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 129094545
(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane
CID 157277766
1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone
CID 129107671
[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate
CID 163869317

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide (CID 123345669) is N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1CCN(Cc2ccc(C3COc4ccc(CN5CCN(Cc6ccc(C7COc8cccnc8O7)cc6)CC5)nc4O3)cc2)CC1.
What is the InChIKey of N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
The InChIKey is HZVUFICHYBHFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O6/c1-30(50)43-16-14-40(51)49-23-21-47(22-24-49)26-32-6-10-34(11-7-32)39-29-53-37-13-12-35(45-42(37)55-39)27-48-19-17-46(18-20-48)25-31-4-8-33(9-5-31)38-28-52-36-3-2-15-44-41(36)54-38/h2-13,15,38-39H,14,16-29H2,1H3,(H,43,50).
What are the key properties of N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide has a molecular weight of 747.90 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 123345669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).