1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate

C27H30BrN3O5 — CID 139777119

IUPAC1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate
SMILESCOc1c(C)c(C)c(OC)c(CNC(=O)OC(C)c2ccc(NC(=O)c3ccccn3)c(Br)c2)c1C
InChIInChI=1S/C27H30BrN3O5/c1-15-16(2)25(35-6)20(17(3)24(15)34-5)14-30-27(33)36-18(4)19-10-11-22(21(28)13-19)31-26(32)23-9-7-8-12-29-23/h7-13,18H,14H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyKNAITXMVZVPQDD-UHFFFAOYSA-N
MW556.46 g/mol
LogP6.03
Rot. Bonds8

About 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate

1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate (PubChem CID 139777119) has the molecular formula C27H30BrN3O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate.

Molecular Properties

Compound Name1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate
PubChem CID139777119
Molecular FormulaC27H30BrN3O5
Molecular Weight556.46 g/mol
Exact Mass555.14
IUPAC Name1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate
SMILESCOc1c(C)c(C)c(OC)c(CNC(=O)OC(C)c2ccc(NC(=O)c3ccccn3)c(Br)c2)c1C
InChIInChI=1S/C27H30BrN3O5/c1-15-16(2)25(35-6)20(17(3)24(15)34-5)14-30-27(33)36-18(4)19-10-11-22(21(28)13-19)31-26(32)23-9-7-8-12-29-23/h7-13,18H,14H2,1-6H3,(H,30,33)(H,31,32)
InChIKeyKNAITXMVZVPQDD-UHFFFAOYSA-N
XLogP6.03
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate?
The IUPAC name of 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate (CID 139777119) is 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate.
What is the SMILES notation for 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate?
The canonical SMILES for 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate is COc1c(C)c(C)c(OC)c(CNC(=O)OC(C)c2ccc(NC(=O)c3ccccn3)c(Br)c2)c1C.
What is the InChIKey of 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate?
The InChIKey is KNAITXMVZVPQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5/c1-15-16(2)25(35-6)20(17(3)24(15)34-5)14-30-27(33)36-18(4)19-10-11-22(21(28)13-19)31-26(32)23-9-7-8-12-29-23/h7-13,18H,14H2,1-6H3,(H,30,33)(H,31,32).
What are the key properties of 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate?
1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate has a molecular weight of 556.46 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethyl N-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]carbamate is sourced from PubChem (CID 139777119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).