2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide

C28H35N5O3 — CID 127034065

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)c1-2
InChIInChI=1S/C28H35N5O3/c1-19-7-6-8-24(20(19)2)32-13-11-31(12-14-32)17-26(34)29-18-33-27-22-10-9-21(35-5)15-25(22)36-28(3,4)23(27)16-30-33/h6-10,15-16H,11-14,17-18H2,1-5H3,(H,29,34)
InChIKeyYCDKBLKJPZTRIS-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide (PubChem CID 127034065) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide
PubChem CID127034065
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)c1-2
InChIInChI=1S/C28H35N5O3/c1-19-7-6-8-24(20(19)2)32-13-11-31(12-14-32)17-26(34)29-18-33-27-22-10-9-21(35-5)15-25(22)36-28(3,4)23(27)16-30-33/h6-10,15-16H,11-14,17-18H2,1-5H3,(H,29,34)
InChIKeyYCDKBLKJPZTRIS-UHFFFAOYSA-N
XLogP3.70
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide (CID 127034065) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide is COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)c1-2.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide?
The InChIKey is YCDKBLKJPZTRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-19-7-6-8-24(20(19)2)32-13-11-31(12-14-32)17-26(34)29-18-33-27-22-10-9-21(35-5)15-25(22)36-28(3,4)23(27)16-30-33/h6-10,15-16H,11-14,17-18H2,1-5H3,(H,29,34).
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]acetamide is sourced from PubChem (CID 127034065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).