5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide

C33H36Cl2N8O4 — CID 67548131

IUPAC5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide
SMILESCCNC(=O)c1cc(C(=O)NCCCN(C)C)cc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1
InChIInChI=1S/C33H36Cl2N8O4/c1-5-37-30(44)23-14-22(15-24(16-23)31(45)38-11-8-12-42(3)4)20-9-7-10-21(13-20)27-17-28(32(46)43(6-2)41-27)39-33(47)40-29-25(34)18-36-19-26(29)35/h7,9-10,13-19H,5-6,8,11-12H2,1-4H3,(H,37,44)(H,38,45)(H2,36,39,40,47)
InChIKeyODTQXVXYPYSPSO-UHFFFAOYSA-N
MW679.61 g/mol
LogP5.37
Rot. Bonds12

About 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide

5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide (PubChem CID 67548131) has the molecular formula C33H36Cl2N8O4 and a molecular weight of 679.61 g/mol. Its IUPAC name is 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide
PubChem CID67548131
Molecular FormulaC33H36Cl2N8O4
Molecular Weight679.61 g/mol
Exact Mass678.22
IUPAC Name5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide
SMILESCCNC(=O)c1cc(C(=O)NCCCN(C)C)cc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1
InChIInChI=1S/C33H36Cl2N8O4/c1-5-37-30(44)23-14-22(15-24(16-23)31(45)38-11-8-12-42(3)4)20-9-7-10-21(13-20)27-17-28(32(46)43(6-2)41-27)39-33(47)40-29-25(34)18-36-19-26(29)35/h7,9-10,13-19H,5-6,8,11-12H2,1-4H3,(H,37,44)(H,38,45)(H2,36,39,40,47)
InChIKeyODTQXVXYPYSPSO-UHFFFAOYSA-N
XLogP5.37
TPSA150.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.61
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide (CID 67548131) is 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide is CCNC(=O)c1cc(C(=O)NCCCN(C)C)cc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1.
What is the InChIKey of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide?
The InChIKey is ODTQXVXYPYSPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N8O4/c1-5-37-30(44)23-14-22(15-24(16-23)31(45)38-11-8-12-42(3)4)20-9-7-10-21(13-20)27-17-28(32(46)43(6-2)41-27)39-33(47)40-29-25(34)18-36-19-26(29)35/h7,9-10,13-19H,5-6,8,11-12H2,1-4H3,(H,37,44)(H,38,45)(H2,36,39,40,47).
What are the key properties of 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide?
5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide has a molecular weight of 679.61 g/mol, XLogP of 5.37, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N-[3-(dimethylamino)propyl]-1-N-ethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67548131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).