6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate

C42H49Cl3N2O7 — CID 142670360

IUPAC6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
SMILESCc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)OCc4ccccc4)C4CN(C(=O)OC(C)(C)C)CC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)c1
InChIInChI=1S/C42H49Cl3N2O7/c1-26-20-27(2)28(3)35(21-26)51-19-18-29-14-16-31(17-15-29)33-22-32-23-46(38(49)53-40(4,5)6)24-34(47(32)39(50)54-41(7,8)42(43,44)45)36(33)37(48)52-25-30-12-10-9-11-13-30/h9-17,20-21,32,34H,18-19,22-25H2,1-8H3
InChIKeyRQYWWCYAGSYWOM-UHFFFAOYSA-N
MW800.22 g/mol
LogP9.71
Rot. Bonds9

About 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate

6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate (PubChem CID 142670360) has the molecular formula C42H49Cl3N2O7 and a molecular weight of 800.22 g/mol. Its IUPAC name is 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate.

Molecular Properties

Compound Name6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
PubChem CID142670360
Molecular FormulaC42H49Cl3N2O7
Molecular Weight800.22 g/mol
Exact Mass798.26
IUPAC Name6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
SMILESCc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)OCc4ccccc4)C4CN(C(=O)OC(C)(C)C)CC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)c1
InChIInChI=1S/C42H49Cl3N2O7/c1-26-20-27(2)28(3)35(21-26)51-19-18-29-14-16-31(17-15-29)33-22-32-23-46(38(49)53-40(4,5)6)24-34(47(32)39(50)54-41(7,8)42(43,44)45)36(33)37(48)52-25-30-12-10-9-11-13-30/h9-17,20-21,32,34H,18-19,22-25H2,1-8H3
InChIKeyRQYWWCYAGSYWOM-UHFFFAOYSA-N
XLogP9.71
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.22
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 142670213
6-O-benzyl 3-O-tert-butyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 77288998
(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 142670149
7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 69147092
7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 143189215
(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
(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 142670253
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 59391899
3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 142696548
(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride
CID 142670405
(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid
CID 91508116

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
The IUPAC name of 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate (CID 142670360) is 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate.
What is the SMILES notation for 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
The canonical SMILES for 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate is Cc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)OCc4ccccc4)C4CN(C(=O)OC(C)(C)C)CC(C3)N4C(=O)OC(C)(C)C(Cl)(Cl)Cl)cc2)c1.
What is the InChIKey of 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
The InChIKey is RQYWWCYAGSYWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl3N2O7/c1-26-20-27(2)28(3)35(21-26)51-19-18-29-14-16-31(17-15-29)33-22-32-23-46(38(49)53-40(4,5)6)24-34(47(32)39(50)54-41(7,8)42(43,44)45)36(33)37(48)52-25-30-12-10-9-11-13-30/h9-17,20-21,32,34H,18-19,22-25H2,1-8H3.
What are the key properties of 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate has a molecular weight of 800.22 g/mol, XLogP of 9.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate is sourced from PubChem (CID 142670360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).