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

C30H34N8O3 — CID 70031575

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cc(N2CCNC(CC(=O)N(CCc3ccc4c(c3)OCCO4)Cc3cccnc3)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C30H34N8O3/c1-22-15-28(35-30(34-22)38-11-8-32-21-38)36-12-9-33-25(20-36)17-29(39)37(19-24-3-2-7-31-18-24)10-6-23-4-5-26-27(16-23)41-14-13-40-26/h2-5,7-8,11,15-16,18,21,25,33H,6,9-10,12-14,17,19-20H2,1H3
InChIKeyPAYWWOQXVGBZMZ-UHFFFAOYSA-N
MW554.66 g/mol
LogP2.58
Rot. Bonds9

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 70031575) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID70031575
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cc(N2CCNC(CC(=O)N(CCc3ccc4c(c3)OCCO4)Cc3cccnc3)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C30H34N8O3/c1-22-15-28(35-30(34-22)38-11-8-32-21-38)36-12-9-33-25(20-36)17-29(39)37(19-24-3-2-7-31-18-24)10-6-23-4-5-26-27(16-23)41-14-13-40-26/h2-5,7-8,11,15-16,18,21,25,33H,6,9-10,12-14,17,19-20H2,1H3
InChIKeyPAYWWOQXVGBZMZ-UHFFFAOYSA-N
XLogP2.58
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 70031575) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is Cc1cc(N2CCNC(CC(=O)N(CCc3ccc4c(c3)OCCO4)Cc3cccnc3)C2)nc(-n2ccnc2)n1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is PAYWWOQXVGBZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-22-15-28(35-30(34-22)38-11-8-32-21-38)36-12-9-33-25(20-36)17-29(39)37(19-24-3-2-7-31-18-24)10-6-23-4-5-26-27(16-23)41-14-13-40-26/h2-5,7-8,11,15-16,18,21,25,33H,6,9-10,12-14,17,19-20H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 554.66 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 70031575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).