(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

C40H53Cl4N3O5Si — CID 142670093

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C40H53Cl4N3O5Si/c1-26(48)45-24-31-22-32(28-17-15-27(16-18-28)12-11-21-51-53(7,8)38(2,3)4)35(34(25-45)47(31)37(50)52-39(5,6)40(42,43)44)36(49)46(30-19-20-30)23-29-13-9-10-14-33(29)41/h9-10,13-18,30-31,34H,11-12,19-25H2,1-8H3
InChIKeyDXGUSCVEDZHRHP-UHFFFAOYSA-N
MW825.78 g/mol
LogP9.83
Rot. Bonds11

About (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 142670093) has the molecular formula C40H53Cl4N3O5Si and a molecular weight of 825.78 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID142670093
Molecular FormulaC40H53Cl4N3O5Si
Molecular Weight825.78 g/mol
Exact Mass823.25
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C40H53Cl4N3O5Si/c1-26(48)45-24-31-22-32(28-17-15-27(16-18-28)12-11-21-51-53(7,8)38(2,3)4)35(34(25-45)47(31)37(50)52-39(5,6)40(42,43)44)36(49)46(30-19-20-30)23-29-13-9-10-14-33(29)41/h9-10,13-18,30-31,34H,11-12,19-25H2,1-8H3
InChIKeyDXGUSCVEDZHRHP-UHFFFAOYSA-N
XLogP9.83
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.78
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 142670093) is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-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) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(=O)N1CC2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is DXGUSCVEDZHRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53Cl4N3O5Si/c1-26(48)45-24-31-22-32(28-17-15-27(16-18-28)12-11-21-51-53(7,8)38(2,3)4)35(34(25-45)47(31)37(50)52-39(5,6)40(42,43)44)36(49)46(30-19-20-30)23-29-13-9-10-14-33(29)41/h9-10,13-18,30-31,34H,11-12,19-25H2,1-8H3.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 825.78 g/mol, XLogP of 9.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 142670093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).