N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide

C30H37N7O5 — CID 22487803

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide
SMILESCC(C)c1cc(N2CCN(C(=O)C3CCOC3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C30H37N7O5/c1-20(2)24-15-27(34-30(33-24)36-7-6-31-19-36)37-9-8-35(29(39)22-5-10-40-18-22)17-23(37)14-28(38)32-16-21-3-4-25-26(13-21)42-12-11-41-25/h3-4,6-7,13,15,19-20,22-23H,5,8-12,14,16-18H2,1-2H3,(H,32,38)
InChIKeyLTEGKOLZCHOUGN-UHFFFAOYSA-N
MW575.67 g/mol
LogP2.32
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide (PubChem CID 22487803) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide
PubChem CID22487803
Molecular FormulaC30H37N7O5
Molecular Weight575.67 g/mol
Exact Mass575.29
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide
SMILESCC(C)c1cc(N2CCN(C(=O)C3CCOC3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C30H37N7O5/c1-20(2)24-15-27(34-30(33-24)36-7-6-31-19-36)37-9-8-35(29(39)22-5-10-40-18-22)17-23(37)14-28(38)32-16-21-3-4-25-26(13-21)42-12-11-41-25/h3-4,6-7,13,15,19-20,22-23H,5,8-12,14,16-18H2,1-2H3,(H,32,38)
InChIKeyLTEGKOLZCHOUGN-UHFFFAOYSA-N
XLogP2.32
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 52.32
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-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)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-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide (CID 22487803) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)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-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide is CC(C)c1cc(N2CCN(C(=O)C3CCOC3)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-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide?
The InChIKey is LTEGKOLZCHOUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5/c1-20(2)24-15-27(34-30(33-24)36-7-6-31-19-36)37-9-8-35(29(39)22-5-10-40-18-22)17-23(37)14-28(38)32-16-21-3-4-25-26(13-21)42-12-11-41-25/h3-4,6-7,13,15,19-20,22-23H,5,8-12,14,16-18H2,1-2H3,(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-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide has a molecular weight of 575.67 g/mol, XLogP of 2.32, 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-propan-2-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22487803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).