4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C34H30BrClN6O5 — CID 159098478

IUPAC4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OCC(N)=O)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C34H30BrClN6O5/c1-38-31(44)21-6-9-24(10-7-21)41-32-23(5-2-20-3-11-25(12-4-20)47-19-30(37)43)17-39-42(32)29-18-40(15-14-26(29)34(41)46)33(45)22-8-13-27(35)28(36)16-22/h3-4,6-13,16-17H,2,5,14-15,18-19H2,1H3,(H2,37,43)(H,38,44)
InChIKeyKCYXGUSRCOMMQE-UHFFFAOYSA-N
MW718.01 g/mol
LogP4.11
Rot. Bonds9

About 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 159098478) has the molecular formula C34H30BrClN6O5 and a molecular weight of 718.01 g/mol. Its IUPAC name is 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID159098478
Molecular FormulaC34H30BrClN6O5
Molecular Weight718.01 g/mol
Exact Mass716.11
IUPAC Name4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OCC(N)=O)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C34H30BrClN6O5/c1-38-31(44)21-6-9-24(10-7-21)41-32-23(5-2-20-3-11-25(12-4-20)47-19-30(37)43)17-39-42(32)29-18-40(15-14-26(29)34(41)46)33(45)22-8-13-27(35)28(36)16-22/h3-4,6-13,16-17H,2,5,14-15,18-19H2,1H3,(H2,37,43)(H,38,44)
InChIKeyKCYXGUSRCOMMQE-UHFFFAOYSA-N
XLogP4.11
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 159098478) is 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OCC(N)=O)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is KCYXGUSRCOMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrClN6O5/c1-38-31(44)21-6-9-24(10-7-21)41-32-23(5-2-20-3-11-25(12-4-20)47-19-30(37)43)17-39-42(32)29-18-40(15-14-26(29)34(41)46)33(45)22-8-13-27(35)28(36)16-22/h3-4,6-13,16-17H,2,5,14-15,18-19H2,1H3,(H2,37,43)(H,38,44).
What are the key properties of 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 718.01 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-(2-amino-2-oxoethoxy)phenyl]ethyl]-12-(4-bromo-3-chlorobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 159098478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).