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

C40H44Cl5N3O5 — CID 142670153

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4Cl)C4CC4)C4CNCC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)cc1C
InChIInChI=1S/C40H44Cl5N3O5/c1-24-19-33(42)35(20-25(24)2)52-18-17-51-30-13-9-26(10-14-30)31-21-29-22-46-23-34(48(29)38(50)53-39(3,4)40(43,44)45)36(31)37(49)47(28-11-12-28)16-15-27-7-5-6-8-32(27)41/h5-10,13-14,19-20,28-29,34,46H,11-12,15-18,21-23H2,1-4H3
InChIKeyVYACJVOXIHPRBR-UHFFFAOYSA-N
MW824.07 g/mol
LogP9.39
Rot. Bonds12

About (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 142670153) has the molecular formula C40H44Cl5N3O5 and a molecular weight of 824.07 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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID142670153
Molecular FormulaC40H44Cl5N3O5
Molecular Weight824.07 g/mol
Exact Mass821.17
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4Cl)C4CC4)C4CNCC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)cc1C
InChIInChI=1S/C40H44Cl5N3O5/c1-24-19-33(42)35(20-25(24)2)52-18-17-51-30-13-9-26(10-14-30)31-21-29-22-46-23-34(48(29)38(50)53-39(3,4)40(43,44)45)36(31)37(49)47(28-11-12-28)16-15-27-7-5-6-8-32(27)41/h5-10,13-14,19-20,28-29,34,46H,11-12,15-18,21-23H2,1-4H3
InChIKeyVYACJVOXIHPRBR-UHFFFAOYSA-N
XLogP9.39
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.07
LogP ≤ 59.39
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'}

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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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 142670153) is (1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4Cl)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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VYACJVOXIHPRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl5N3O5/c1-24-19-33(42)35(20-25(24)2)52-18-17-51-30-13-9-26(10-14-30)31-21-29-22-46-23-34(48(29)38(50)53-39(3,4)40(43,44)45)36(31)37(49)47(28-11-12-28)16-15-27-7-5-6-8-32(27)41/h5-10,13-14,19-20,28-29,34,46H,11-12,15-18,21-23H2,1-4H3.
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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 824.07 g/mol, XLogP of 9.39, 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-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 142670153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).