6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

C26H29N7O4S — CID 163322216

IUPAC6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCO/N=C(/C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)CC1)c1csc(N)n1
InChIInChI=1S/C26H29N7O4S/c1-30(2)9-14-33-23(34)17-6-4-5-16-20(8-7-18(21(16)17)24(33)35)31-10-12-32(13-11-31)25(36)22(29-37-3)19-15-38-26(27)28-19/h4-8,15H,9-14H2,1-3H3,(H2,27,28)/b29-22+
InChIKeyNURGQGCOEFLLOU-QUPMIFSKSA-N
MW535.63 g/mol
LogP1.74
Rot. Bonds7

About 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 163322216) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID163322216
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCO/N=C(/C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)CC1)c1csc(N)n1
InChIInChI=1S/C26H29N7O4S/c1-30(2)9-14-33-23(34)17-6-4-5-16-20(8-7-18(21(16)17)24(33)35)31-10-12-32(13-11-31)25(36)22(29-37-3)19-15-38-26(27)28-19/h4-8,15H,9-14H2,1-3H3,(H2,27,28)/b29-22+
InChIKeyNURGQGCOEFLLOU-QUPMIFSKSA-N
XLogP1.74
TPSA124.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 163322216) is 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is CO/N=C(/C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)CC1)c1csc(N)n1.
What is the InChIKey of 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is NURGQGCOEFLLOU-QUPMIFSKSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-30(2)9-14-33-23(34)17-6-4-5-16-20(8-7-18(21(16)17)24(33)35)31-10-12-32(13-11-31)25(36)22(29-37-3)19-15-38-26(27)28-19/h4-8,15H,9-14H2,1-3H3,(H2,27,28)/b29-22+.
What are the key properties of 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 535.63 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 163322216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).