(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

C40H45Cl4N3O5 — CID 142670257

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4)C4CC4)C4CNCC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)cc1C
InChIInChI=1S/C40H45Cl4N3O5/c1-25-20-33(41)35(21-26(25)2)51-19-18-50-31-14-10-28(11-15-31)32-22-30-23-45-24-34(47(30)38(49)52-39(3,4)40(42,43)44)36(32)37(48)46(29-12-13-29)17-16-27-8-6-5-7-9-27/h5-11,14-15,20-21,29-30,34,45H,12-13,16-19,22-24H2,1-4H3
InChIKeyXMTNCGKHDOJSQU-UHFFFAOYSA-N
MW789.63 g/mol
LogP8.73
Rot. Bonds12

About (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 142670257) has the molecular formula C40H45Cl4N3O5 and a molecular weight of 789.63 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID142670257
Molecular FormulaC40H45Cl4N3O5
Molecular Weight789.63 g/mol
Exact Mass787.21
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4)C4CC4)C4CNCC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)cc1C
InChIInChI=1S/C40H45Cl4N3O5/c1-25-20-33(41)35(21-26(25)2)51-19-18-50-31-14-10-28(11-15-31)32-22-30-23-45-24-34(47(30)38(49)52-39(3,4)40(42,43)44)36(32)37(48)46(29-12-13-29)17-16-27-8-6-5-7-9-27/h5-11,14-15,20-21,29-30,34,45H,12-13,16-19,22-24H2,1-4H3
InChIKeyXMTNCGKHDOJSQU-UHFFFAOYSA-N
XLogP8.73
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.63
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 142670257) is (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4)C4CC4)C4CNCC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)cc1C.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is XMTNCGKHDOJSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl4N3O5/c1-25-20-33(41)35(21-26(25)2)51-19-18-50-31-14-10-28(11-15-31)32-22-30-23-45-24-34(47(30)38(49)52-39(3,4)40(42,43)44)36(32)37(48)46(29-12-13-29)17-16-27-8-6-5-7-9-27/h5-11,14-15,20-21,29-30,34,45H,12-13,16-19,22-24H2,1-4H3.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 789.63 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 142670257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).