1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

C52H48Cl2N12O4 — CID 70694348

IUPAC1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1
InChIInChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)
InChIKeyGTUMZPVIBXAXSE-UHFFFAOYSA-N
MW975.94 g/mol
LogP7.76
Rot. Bonds18

About 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 70694348) has the molecular formula C52H48Cl2N12O4 and a molecular weight of 975.94 g/mol. Its IUPAC name is 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
PubChem CID70694348
Molecular FormulaC52H48Cl2N12O4
Molecular Weight975.94 g/mol
Exact Mass974.33
IUPAC Name1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1
InChIInChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)
InChIKeyGTUMZPVIBXAXSE-UHFFFAOYSA-N
XLogP7.76
TPSA215.02 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.94
LogP ≤ 57.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide (CID 70694348) is 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide is O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1.
What is the InChIKey of 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is GTUMZPVIBXAXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70).
What are the key properties of 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 975.94 g/mol, XLogP of 7.76, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 70694348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).