3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide

C27H34N8O4 — CID 22488089

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C27H34N8O4/c1-3-6-29-27(37)33-9-10-35(24-13-19(2)31-26(32-24)34-8-7-28-18-34)21(17-33)15-25(36)30-16-20-4-5-22-23(14-20)39-12-11-38-22/h4-5,7-8,13-14,18,21H,3,6,9-12,15-17H2,1-2H3,(H,29,37)(H,30,36)
InChIKeyCZYALHHAUBOQAQ-UHFFFAOYSA-N
MW534.62 g/mol
LogP2.06
Rot. Bonds8

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide

3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide (PubChem CID 22488089) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide
PubChem CID22488089
Molecular FormulaC27H34N8O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C27H34N8O4/c1-3-6-29-27(37)33-9-10-35(24-13-19(2)31-26(32-24)34-8-7-28-18-34)21(17-33)15-25(36)30-16-20-4-5-22-23(14-20)39-12-11-38-22/h4-5,7-8,13-14,18,21H,3,6,9-12,15-17H2,1-2H3,(H,29,37)(H,30,36)
InChIKeyCZYALHHAUBOQAQ-UHFFFAOYSA-N
XLogP2.06
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide (CID 22488089) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide?
The InChIKey is CZYALHHAUBOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-3-6-29-27(37)33-9-10-35(24-13-19(2)31-26(32-24)34-8-7-28-18-34)21(17-33)15-25(36)30-16-20-4-5-22-23(14-20)39-12-11-38-22/h4-5,7-8,13-14,18,21H,3,6,9-12,15-17H2,1-2H3,(H,29,37)(H,30,36).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 22488089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).