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

C49H55Cl4N3O5Si — CID 142670144

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(c3ccc(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C49H55Cl4N3O5Si/c1-33(57)54-31-38-29-41(35-23-21-34(22-24-35)27-28-60-62(47(2,3)4,39-16-9-7-10-17-39)40-18-11-8-12-19-40)44(43(32-54)56(38)46(59)61-48(5,6)49(51,52)53)45(58)55(37-25-26-37)30-36-15-13-14-20-42(36)50/h7-24,37-38,43H,25-32H2,1-6H3
InChIKeyXCCBIDTWTQJBQS-UHFFFAOYSA-N
MW935.89 g/mol
LogP9.99
Rot. Bonds12

About (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 142670144) has the molecular formula C49H55Cl4N3O5Si and a molecular weight of 935.89 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID142670144
Molecular FormulaC49H55Cl4N3O5Si
Molecular Weight935.89 g/mol
Exact Mass933.27
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(c3ccc(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C49H55Cl4N3O5Si/c1-33(57)54-31-38-29-41(35-23-21-34(22-24-35)27-28-60-62(47(2,3)4,39-16-9-7-10-17-39)40-18-11-8-12-19-40)44(43(32-54)56(38)46(59)61-48(5,6)49(51,52)53)45(58)55(37-25-26-37)30-36-15-13-14-20-42(36)50/h7-24,37-38,43H,25-32H2,1-6H3
InChIKeyXCCBIDTWTQJBQS-UHFFFAOYSA-N
XLogP9.99
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.89
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 142670144) is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(=O)N1CC2CC(c3ccc(CCO[Si](c4ccccc4)(c4ccccc4)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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is XCCBIDTWTQJBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55Cl4N3O5Si/c1-33(57)54-31-38-29-41(35-23-21-34(22-24-35)27-28-60-62(47(2,3)4,39-16-9-7-10-17-39)40-18-11-8-12-19-40)44(43(32-54)56(38)46(59)61-48(5,6)49(51,52)53)45(58)55(37-25-26-37)30-36-15-13-14-20-42(36)50/h7-24,37-38,43H,25-32H2,1-6H3.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 935.89 g/mol, XLogP of 9.99, 12 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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 142670144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).