N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

C29H32N8O3 — CID 22488172

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(Cc3cccnc3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C29H32N8O3/c1-21-13-27(34-29(33-21)36-8-7-31-20-36)37-10-9-35(18-23-3-2-6-30-16-23)19-24(37)15-28(38)32-17-22-4-5-25-26(14-22)40-12-11-39-25/h2-8,13-14,16,20,24H,9-12,15,17-19H2,1H3,(H,32,38)
InChIKeyZMLWLWLNLWCCHJ-UHFFFAOYSA-N
MW540.63 g/mol
LogP2.53
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide (PubChem CID 22488172) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
PubChem CID22488172
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(Cc3cccnc3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C29H32N8O3/c1-21-13-27(34-29(33-21)36-8-7-31-20-36)37-10-9-35(18-23-3-2-6-30-16-23)19-24(37)15-28(38)32-17-22-4-5-25-26(14-22)40-12-11-39-25/h2-8,13-14,16,20,24H,9-12,15,17-19H2,1H3,(H,32,38)
InChIKeyZMLWLWLNLWCCHJ-UHFFFAOYSA-N
XLogP2.53
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide (CID 22488172) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide is Cc1cc(N2CCN(Cc3cccnc3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?
The InChIKey is ZMLWLWLNLWCCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-21-13-27(34-29(33-21)36-8-7-31-20-36)37-10-9-35(18-23-3-2-6-30-16-23)19-24(37)15-28(38)32-17-22-4-5-25-26(14-22)40-12-11-39-25/h2-8,13-14,16,20,24H,9-12,15,17-19H2,1H3,(H,32,38).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide has a molecular weight of 540.63 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).