1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide

C30H31N7O5 — CID 22488766

IUPAC1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H31N7O5/c1-20-13-27(34-30(33-20)36-10-9-31-18-36)35-11-12-37(28(38)15-22-5-8-25-26(14-22)42-19-41-25)24(17-35)29(39)32-16-21-3-6-23(40-2)7-4-21/h3-10,13-14,18,24H,11-12,15-17,19H2,1-2H3,(H,32,39)
InChIKeyHTBYGDMKFUEYMZ-UHFFFAOYSA-N
MW569.62 g/mol
LogP2.28
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide

1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide (PubChem CID 22488766) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
PubChem CID22488766
Molecular FormulaC30H31N7O5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H31N7O5/c1-20-13-27(34-30(33-20)36-10-9-31-18-36)35-11-12-37(28(38)15-22-5-8-25-26(14-22)42-19-41-25)24(17-35)29(39)32-16-21-3-6-23(40-2)7-4-21/h3-10,13-14,18,24H,11-12,15-17,19H2,1-2H3,(H,32,39)
InChIKeyHTBYGDMKFUEYMZ-UHFFFAOYSA-N
XLogP2.28
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide (CID 22488766) is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide is COc1ccc(CNC(=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is HTBYGDMKFUEYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-20-13-27(34-30(33-20)36-10-9-31-18-36)35-11-12-37(28(38)15-22-5-8-25-26(14-22)42-19-41-25)24(17-35)29(39)32-16-21-3-6-23(40-2)7-4-21/h3-10,13-14,18,24H,11-12,15-17,19H2,1-2H3,(H,32,39).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide?
1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 569.62 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 22488766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).