tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C41H49Cl3N2O6 — CID 69189549

IUPACtert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CC3CCC2N3C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C41H49Cl3N2O6/c1-25-20-34(43)38(35(44)21-25)51-19-18-50-31-12-7-27(8-13-31)32-23-30-11-15-36(46(30)40(48)52-41(2,3)4)37(32)39(47)45(29-9-10-29)24-28-22-26(16-17-49-5)6-14-33(28)42/h6-8,12-14,20-22,29-30,32,36-37H,9-11,15-19,23-24H2,1-5H3
InChIKeyBITWXXFECDDSKG-UHFFFAOYSA-N
MW772.21 g/mol
LogP9.66
Rot. Bonds13

About tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69189549) has the molecular formula C41H49Cl3N2O6 and a molecular weight of 772.21 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID69189549
Molecular FormulaC41H49Cl3N2O6
Molecular Weight772.21 g/mol
Exact Mass770.27
IUPAC Nametert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CC3CCC2N3C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C41H49Cl3N2O6/c1-25-20-34(43)38(35(44)21-25)51-19-18-50-31-12-7-27(8-13-31)32-23-30-11-15-36(46(30)40(48)52-41(2,3)4)37(32)39(47)45(29-9-10-29)24-28-22-26(16-17-49-5)6-14-33(28)42/h6-8,12-14,20-22,29-30,32,36-37H,9-11,15-19,23-24H2,1-5H3
InChIKeyBITWXXFECDDSKG-UHFFFAOYSA-N
XLogP9.66
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.21
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 69189549) is tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCc1ccc(Cl)c(CN(C(=O)C2C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CC3CCC2N3C(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BITWXXFECDDSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Cl3N2O6/c1-25-20-34(43)38(35(44)21-25)51-19-18-50-31-12-7-27(8-13-31)32-23-30-11-15-36(46(30)40(48)52-41(2,3)4)37(32)39(47)45(29-9-10-29)24-28-22-26(16-17-49-5)6-14-33(28)42/h6-8,12-14,20-22,29-30,32,36-37H,9-11,15-19,23-24H2,1-5H3.
What are the key properties of tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 772.21 g/mol, XLogP of 9.66, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69189549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).