4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C28H41N5O5 — CID 10165275

IUPAC4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(N3CCN(C(=O)CN4CCOCC4)CC3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C28H41N5O5/c1-3-37-24-10-9-21(19-25(24)38-4-2)27-22-7-5-6-8-23(22)28(35)33(29-27)32-13-11-31(12-14-32)26(34)20-30-15-17-36-18-16-30/h9-10,19,22-23H,3-8,11-18,20H2,1-2H3
InChIKeyHZJJNUJUIJYUBX-UHFFFAOYSA-N
MW527.67 g/mol
LogP2.23
Rot. Bonds8

About 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10165275) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10165275
Molecular FormulaC28H41N5O5
Molecular Weight527.67 g/mol
Exact Mass527.31
IUPAC Name4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(N3CCN(C(=O)CN4CCOCC4)CC3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C28H41N5O5/c1-3-37-24-10-9-21(19-25(24)38-4-2)27-22-7-5-6-8-23(22)28(35)33(29-27)32-13-11-31(12-14-32)26(34)20-30-15-17-36-18-16-30/h9-10,19,22-23H,3-8,11-18,20H2,1-2H3
InChIKeyHZJJNUJUIJYUBX-UHFFFAOYSA-N
XLogP2.23
TPSA87.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10165275) is 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is CCOc1ccc(C2=NN(N3CCN(C(=O)CN4CCOCC4)CC3)C(=O)C3CCCCC23)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is HZJJNUJUIJYUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-3-37-24-10-9-21(19-25(24)38-4-2)27-22-7-5-6-8-23(22)28(35)33(29-27)32-13-11-31(12-14-32)26(34)20-30-15-17-36-18-16-30/h9-10,19,22-23H,3-8,11-18,20H2,1-2H3.
What are the key properties of 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 527.67 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxyphenyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10165275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).