[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate

C36H34Cl2FIN7O8P — CID 170290141

IUPAC[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate
SMILESCN(CCCN(C)C(=O)C1CC(F)(P)CN1C(=O)CNC(=O)c1ccnc2ccccc12)C(=O)Oc1ccc(Cl)cc1C(=O)N(I)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C36H34Cl2FIN7O8P/c1-43(34(51)29-18-36(39,56)20-45(29)31(48)19-42-32(49)24-12-13-41-27-7-4-3-6-23(24)27)14-5-15-44(2)35(52)55-30-11-8-21(37)16-25(30)33(50)46(40)28-10-9-22(47(53)54)17-26(28)38/h3-4,6-13,16-17,29H,5,14-15,18-20,56H2,1-2H3,(H,42,49)
InChIKeyIEZABJXMEGEFRL-UHFFFAOYSA-N
MW940.49 g/mol
LogP6.30
Rot. Bonds12

About [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate

[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate (PubChem CID 170290141) has the molecular formula C36H34Cl2FIN7O8P and a molecular weight of 940.49 g/mol. Its IUPAC name is [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate
PubChem CID170290141
Molecular FormulaC36H34Cl2FIN7O8P
Molecular Weight940.49 g/mol
Exact Mass939.06
IUPAC Name[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate
SMILESCN(CCCN(C)C(=O)C1CC(F)(P)CN1C(=O)CNC(=O)c1ccnc2ccccc12)C(=O)Oc1ccc(Cl)cc1C(=O)N(I)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C36H34Cl2FIN7O8P/c1-43(34(51)29-18-36(39,56)20-45(29)31(48)19-42-32(49)24-12-13-41-27-7-4-3-6-23(24)27)14-5-15-44(2)35(52)55-30-11-8-21(37)16-25(30)33(50)46(40)28-10-9-22(47(53)54)17-26(28)38/h3-4,6-13,16-17,29H,5,14-15,18-20,56H2,1-2H3,(H,42,49)
InChIKeyIEZABJXMEGEFRL-UHFFFAOYSA-N
XLogP6.30
TPSA175.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.49
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate?
The IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate (CID 170290141) is [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate.
What is the SMILES notation for [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate?
The canonical SMILES for [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate is CN(CCCN(C)C(=O)C1CC(F)(P)CN1C(=O)CNC(=O)c1ccnc2ccccc12)C(=O)Oc1ccc(Cl)cc1C(=O)N(I)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate?
The InChIKey is IEZABJXMEGEFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2FIN7O8P/c1-43(34(51)29-18-36(39,56)20-45(29)31(48)19-42-32(49)24-12-13-41-27-7-4-3-6-23(24)27)14-5-15-44(2)35(52)55-30-11-8-21(37)16-25(30)33(50)46(40)28-10-9-22(47(53)54)17-26(28)38/h3-4,6-13,16-17,29H,5,14-15,18-20,56H2,1-2H3,(H,42,49).
What are the key properties of [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate?
[4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate has a molecular weight of 940.49 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(2-chloro-4-nitrophenyl)-iodocarbamoyl]phenyl] N-[3-[[4-fluoro-4-phosphanyl-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]-methylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 170290141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).